Zagorac, Jelena B.

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  • Zagorac, Jelena B. (30)

Author's Bibliography

Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining

Zagorac, Jelena B.; Schön, Johann Christian; Matović, Branko; Škundrić, T; Zagorac, Dejan

(2020)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Matović, Branko
AU  - Škundrić, T
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9076
AB  - Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.
T2  - Journal of Phase Equilibria and Diffusion
T1  - Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining
VL  - 41
IS  - 4
SP  - 538
EP  - 549
DO  - 10.1007/s11669-020-00823-3
ER  - 
@article{
author = "Zagorac, Jelena B. and Schön, Johann Christian and Matović, Branko and Škundrić, T and Zagorac, Dejan",
year = "2020",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9076",
abstract = "Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.",
journal = "Journal of Phase Equilibria and Diffusion",
title = "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining",
volume = "41",
number = "4",
pages = "538-549",
doi = "10.1007/s11669-020-00823-3"
}
Zagorac, J. B., Schön, J. C., Matović, B., Škundrić, T.,& Zagorac, D. (2020). Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining.
Journal of Phase Equilibria and Diffusion, 41(4), 538-549.
https://doi.org/10.1007/s11669-020-00823-3
Zagorac JB, Schön JC, Matović B, Škundrić T, Zagorac D. Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining. Journal of Phase Equilibria and Diffusion. 2020;41(4):538-549
Zagorac Jelena B., Schön Johann Christian, Matović Branko, Škundrić T, Zagorac Dejan, "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining" Journal of Phase Equilibria and Diffusion, 41, no. 4 (2020):538-549,
https://doi.org/10.1007/s11669-020-00823-3 .
1

A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

Jovanović, Dušica; Zagorac, Dejan; Schön, Johann Christian; Milovanović, Branislav; Zagorac, Jelena B.

(2020)

TY  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Milovanović, Branislav
AU  - Zagorac, Jelena B.
PY  - 2020
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8674
AB  - Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
T2  - Zeitschrift für Naturforschung B
T1  - A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
VL  - 75
IS  - 1-2
SP  - 125
EP  - 128
DO  - 10.1515/znb-2019-0164
ER  - 
@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Schön, Johann Christian and Milovanović, Branislav and Zagorac, Jelena B.",
year = "2020",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8674",
abstract = "Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.",
journal = "Zeitschrift für Naturforschung B",
title = "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations",
volume = "75",
number = "1-2",
pages = "125-128",
doi = "10.1515/znb-2019-0164"
}
Jovanović, D., Zagorac, D., Schön, J. C., Milovanović, B.,& Zagorac, J. B. (2020). A new theoretical model for hexagonal ice, Ih(d), from first principles investigations.
Zeitschrift für Naturforschung B, 75(1-2), 125-128.
https://doi.org/10.1515/znb-2019-0164
Jovanović D, Zagorac D, Schön JC, Milovanović B, Zagorac JB. A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. Zeitschrift für Naturforschung B. 2020;75(1-2):125-128
Jovanović Dušica, Zagorac Dejan, Schön Johann Christian, Milovanović Branislav, Zagorac Jelena B., "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations" Zeitschrift für Naturforschung B, 75, no. 1-2 (2020):125-128,
https://doi.org/10.1515/znb-2019-0164 .

Structure prediction, high pressure effect and properties investigation of superhard B6O

Zagorac, Jelena B.; Jovanović, Dušica; Volkov-Husović, Tatjana; Matović, Branko; Zagorac, Dejan

(2020)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Jovanović, Dušica
AU  - Volkov-Husović, Tatjana
AU  - Matović, Branko
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8932
AB  - Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (α-B6O) structure and theoretically predicted Cmcm (β-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known α-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.
T2  - Modelling and Simulation in Materials Science and Engineering
T1  - Structure prediction, high pressure effect and properties investigation of superhard B6O
VL  - 28
IS  - 3
DO  - 10.1088/1361-651X/ab6ec8
ER  - 
@article{
author = "Zagorac, Jelena B. and Jovanović, Dušica and Volkov-Husović, Tatjana and Matović, Branko and Zagorac, Dejan",
year = "2020",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/8932",
abstract = "Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (α-B6O) structure and theoretically predicted Cmcm (β-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known α-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.",
journal = "Modelling and Simulation in Materials Science and Engineering",
title = "Structure prediction, high pressure effect and properties investigation of superhard B6O",
volume = "28",
number = "3",
doi = "10.1088/1361-651X/ab6ec8"
}
Zagorac, J. B., Jovanović, D., Volkov-Husović, T., Matović, B.,& Zagorac, D. (2020). Structure prediction, high pressure effect and properties investigation of superhard B6O.
Modelling and Simulation in Materials Science and Engineering, 28(3).
https://doi.org/10.1088/1361-651X/ab6ec8
Zagorac JB, Jovanović D, Volkov-Husović T, Matović B, Zagorac D. Structure prediction, high pressure effect and properties investigation of superhard B6O. Modelling and Simulation in Materials Science and Engineering. 2020;28(3)
Zagorac Jelena B., Jovanović Dušica, Volkov-Husović Tatjana, Matović Branko, Zagorac Dejan, "Structure prediction, high pressure effect and properties investigation of superhard B6O" Modelling and Simulation in Materials Science and Engineering, 28, no. 3 (2020),
https://doi.org/10.1088/1361-651X/ab6ec8 .
1
1

Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics

Matović, Branko; Maletaškić, Jelena; Zagorac, Jelena B.; Pavkov, Vladimir; Maki, Ryosuke S.S.; Yoshida, Katsumi; Yano, Toyohiko

(2020)

TY  - JOUR
AU  - Matović, Branko
AU  - Maletaškić, Jelena
AU  - Zagorac, Jelena B.
AU  - Pavkov, Vladimir
AU  - Maki, Ryosuke S.S.
AU  - Yoshida, Katsumi
AU  - Yano, Toyohiko
PY  - 2020
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8668
AB  - Three different lanthanide zirconate powders: Pr2Zr2O7, Sm2Zr2O7 and PrSmZr2O7 were prepared by combustion synthesis. The synthesis initially yielded amorphous powders, which crystallized after subsequent thermal treatment. Well-crystallized compounds were formed after calcination at temperature as low as 950 °C. Effect of the thermal treatment on the phase evolution was studied by X-ray powder diffraction (XRD). The powders calcined at the highest temperature (1550 °C) showed that all compositions possess the pyrochlore structure with the space group No. 227. The obtained powders were compacted and pressureless sintered without additive at 1600 °C for 4 h in the air. Microstructure development was examined by field emission scanning electron microscopy, as well as by transmission electron microscopy. It was found that the lowest value for thermal conductivity, 1.2 W/m K, was obtained for mixed lanthanide composition with pyrochlore structure (PrSmZr2O7). The effect of chemical composition on micro-hardness and thermal conductivity of the obtained zirconates was studied. © 2019 Elsevier Ltd
T2  - Journal of the European Ceramic Society
T1  - Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics
VL  - 40
IS  - 7
SP  - 2652
EP  - 2657
DO  - 10.1016/j.jeurceramsoc.2019.11.012
ER  - 
@article{
author = "Matović, Branko and Maletaškić, Jelena and Zagorac, Jelena B. and Pavkov, Vladimir and Maki, Ryosuke S.S. and Yoshida, Katsumi and Yano, Toyohiko",
year = "2020",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8668",
abstract = "Three different lanthanide zirconate powders: Pr2Zr2O7, Sm2Zr2O7 and PrSmZr2O7 were prepared by combustion synthesis. The synthesis initially yielded amorphous powders, which crystallized after subsequent thermal treatment. Well-crystallized compounds were formed after calcination at temperature as low as 950 °C. Effect of the thermal treatment on the phase evolution was studied by X-ray powder diffraction (XRD). The powders calcined at the highest temperature (1550 °C) showed that all compositions possess the pyrochlore structure with the space group No. 227. The obtained powders were compacted and pressureless sintered without additive at 1600 °C for 4 h in the air. Microstructure development was examined by field emission scanning electron microscopy, as well as by transmission electron microscopy. It was found that the lowest value for thermal conductivity, 1.2 W/m K, was obtained for mixed lanthanide composition with pyrochlore structure (PrSmZr2O7). The effect of chemical composition on micro-hardness and thermal conductivity of the obtained zirconates was studied. © 2019 Elsevier Ltd",
journal = "Journal of the European Ceramic Society",
title = "Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics",
volume = "40",
number = "7",
pages = "2652-2657",
doi = "10.1016/j.jeurceramsoc.2019.11.012"
}
Matović, B., Maletaškić, J., Zagorac, J. B., Pavkov, V., Maki, R. S.S., Yoshida, K.,& Yano, T. (2020). Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics.
Journal of the European Ceramic Society, 40(7), 2652-2657.
https://doi.org/10.1016/j.jeurceramsoc.2019.11.012
Matović B, Maletaškić J, Zagorac JB, Pavkov V, Maki RS, Yoshida K, Yano T. Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics. Journal of the European Ceramic Society. 2020;40(7):2652-2657
Matović Branko, Maletaškić Jelena, Zagorac Jelena B., Pavkov Vladimir, Maki Ryosuke S.S., Yoshida Katsumi, Yano Toyohiko, "Synthesis and characterization of pyrochlore lanthanide (Pr, Sm) zirconate ceramics" Journal of the European Ceramic Society, 40, no. 7 (2020):2652-2657,
https://doi.org/10.1016/j.jeurceramsoc.2019.11.012 .
2
1

Theoretical study of AlN mechanical behaviour under high pressure regime

Zagorac, Dejan; Zagorac, Jelena B.; Đukić, Miloš B.; Jordanov, Dragana; Matović, Branko

(2019)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Đukić, Miloš B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2019
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8370
AB  - Aluminum nitride (AlN) is a very important industrial and technological material due to its properties, e.g. high melting point, thermal conductivity, electrical resistivity, mechanical strength, and corrosion resistance. This work represents detailed study of mechanical and elastic properties of AlN structures under compression. Theoretical modeling has been performed using quantum mechanical calculations and computed values were compared with the experimental results when available. Structural properties, volume change and strain (dilatation) under high pressure has been investigated for various AlN phases. Elastic constants Cij for wurtzite, sphalerite and rock salt structure were calculated under pressure. Important mechanical properties were investigated; bulk modulus B, shear modulus K, Young's modulus E, Vickers hardness Hv, anisotropy, stiffness, Poisson's ratio, brittleness/ductility, in order to investigate influence of pressure on wurtzite, sphalerite and rock salt based AlN materials. Detailed analysis of anisotropic mechanical properties under compression has been performed, as well as relationship between B, K, E and Hv, in order to offer novel technological and industrial applications of AlN. © 2019 Elsevier Ltd
T2  - Theoretical and Applied Fracture Mechanics
T1  - Theoretical study of AlN mechanical behaviour under high pressure regime
VL  - 103
SP  - 102289
DO  - 10.1016/j.tafmec.2019.102289
ER  - 
@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Đukić, Miloš B. and Jordanov, Dragana and Matović, Branko",
year = "2019",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8370",
abstract = "Aluminum nitride (AlN) is a very important industrial and technological material due to its properties, e.g. high melting point, thermal conductivity, electrical resistivity, mechanical strength, and corrosion resistance. This work represents detailed study of mechanical and elastic properties of AlN structures under compression. Theoretical modeling has been performed using quantum mechanical calculations and computed values were compared with the experimental results when available. Structural properties, volume change and strain (dilatation) under high pressure has been investigated for various AlN phases. Elastic constants Cij for wurtzite, sphalerite and rock salt structure were calculated under pressure. Important mechanical properties were investigated; bulk modulus B, shear modulus K, Young's modulus E, Vickers hardness Hv, anisotropy, stiffness, Poisson's ratio, brittleness/ductility, in order to investigate influence of pressure on wurtzite, sphalerite and rock salt based AlN materials. Detailed analysis of anisotropic mechanical properties under compression has been performed, as well as relationship between B, K, E and Hv, in order to offer novel technological and industrial applications of AlN. © 2019 Elsevier Ltd",
journal = "Theoretical and Applied Fracture Mechanics",
title = "Theoretical study of AlN mechanical behaviour under high pressure regime",
volume = "103",
pages = "102289",
doi = "10.1016/j.tafmec.2019.102289"
}
Zagorac, D., Zagorac, J. B., Đukić, M. B., Jordanov, D.,& Matović, B. (2019). Theoretical study of AlN mechanical behaviour under high pressure regime.
Theoretical and Applied Fracture Mechanics, 103, 102289.
https://doi.org/10.1016/j.tafmec.2019.102289
Zagorac D, Zagorac JB, Đukić MB, Jordanov D, Matović B. Theoretical study of AlN mechanical behaviour under high pressure regime. Theoretical and Applied Fracture Mechanics. 2019;103:102289
Zagorac Dejan, Zagorac Jelena B., Đukić Miloš B., Jordanov Dragana, Matović Branko, "Theoretical study of AlN mechanical behaviour under high pressure regime" Theoretical and Applied Fracture Mechanics, 103 (2019):102289,
https://doi.org/10.1016/j.tafmec.2019.102289 .
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6
5
5

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

Zagorac, Dejan; Müller, H.; Ruehl, S.; Zagorac, Jelena B.; Rehme, Silke

(2019)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Müller, H.
AU  - Ruehl, S.
AU  - Zagorac, Jelena B.
AU  - Rehme, Silke
PY  - 2019
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8536
AB  - The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
T2  - Journal of Applied Crystallography
T1  - Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
VL  - 52
IS  - 5
SP  - 918
EP  - 925
DO  - 10.1107/S160057671900997X
ER  - 
@article{
author = "Zagorac, Dejan and Müller, H. and Ruehl, S. and Zagorac, Jelena B. and Rehme, Silke",
year = "2019",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8536",
abstract = "The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.",
journal = "Journal of Applied Crystallography",
title = "Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features",
volume = "52",
number = "5",
pages = "918-925",
doi = "10.1107/S160057671900997X"
}
Zagorac, D., Müller, H., Ruehl, S., Zagorac, J. B.,& Rehme, S. (2019). Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features.
Journal of Applied Crystallography, 52(5), 918-925.
https://doi.org/10.1107/S160057671900997X
Zagorac D, Müller H, Ruehl S, Zagorac JB, Rehme S. Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features. Journal of Applied Crystallography. 2019;52(5):918-925
Zagorac Dejan, Müller H., Ruehl S., Zagorac Jelena B., Rehme Silke, "Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features" Journal of Applied Crystallography, 52, no. 5 (2019):918-925,
https://doi.org/10.1107/S160057671900997X .
3
35
24
27

Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

Zagorac, Dejan; Zagorac, Jelena B.; Doll, Klaus; Čebela, Maria; Matović, Branko

(2019)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Doll, Klaus
AU  - Čebela, Maria
AU  - Matović, Branko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8839
AB  - A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100 GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies.
T2  - Processing and Application of Ceramics
T1  - Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
VL  - 13
IS  - 4
SP  - 401
EP  - 410
DO  - 10.2298/PAC1904401Z
ER  - 
@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Doll, Klaus and Čebela, Maria and Matović, Branko",
year = "2019",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/8839",
abstract = "A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100 GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies.",
journal = "Processing and Application of Ceramics",
title = "Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties",
volume = "13",
number = "4",
pages = "401-410",
doi = "10.2298/PAC1904401Z"
}
Zagorac, D., Zagorac, J. B., Doll, K., Čebela, M.,& Matović, B. (2019). Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties.
Processing and Application of Ceramics, 13(4), 401-410.
https://doi.org/10.2298/PAC1904401Z
Zagorac D, Zagorac JB, Doll K, Čebela M, Matović B. Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties. Processing and Application of Ceramics. 2019;13(4):401-410
Zagorac Dejan, Zagorac Jelena B., Doll Klaus, Čebela Maria, Matović Branko, "Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties" Processing and Application of Ceramics, 13, no. 4 (2019):401-410,
https://doi.org/10.2298/PAC1904401Z .

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

Zagorac, Dejan; Zagorac, Jelena B.; Schön, Johann Christian; Stojanović, Nemanja; Matović, Branko

(2018)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Stojanović, Nemanja
AU  - Matović, Branko
PY  - 2018
UR  - http://scripts.iucr.org/cgi-bin/paper?S2052520618014099
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8063
AB  - The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory–local density approximation and hybrid Heyd–Scuseria–Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO 1– x S x compounds ( x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.
T2  - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
T1  - ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds
VL  - 74
IS  - 6
SP  - 628
EP  - 642
DO  - 10.1107/S2052520618014099
ER  - 
@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Schön, Johann Christian and Stojanović, Nemanja and Matović, Branko",
year = "2018",
url = "http://scripts.iucr.org/cgi-bin/paper?S2052520618014099, http://vinar.vin.bg.ac.rs/handle/123456789/8063",
abstract = "The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory–local density approximation and hybrid Heyd–Scuseria–Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO 1– x S x compounds ( x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.",
journal = "Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials",
title = "ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds",
volume = "74",
number = "6",
pages = "628-642",
doi = "10.1107/S2052520618014099"
}
Zagorac, D., Zagorac, J. B., Schön, J. C., Stojanović, N.,& Matović, B. (2018). ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds.
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74(6), 628-642.
https://doi.org/10.1107/S2052520618014099
Zagorac D, Zagorac JB, Schön JC, Stojanović N, Matović B. ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2018;74(6):628-642
Zagorac Dejan, Zagorac Jelena B., Schön Johann Christian, Stojanović Nemanja, Matović Branko, "ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds" Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74, no. 6 (2018):628-642,
https://doi.org/10.1107/S2052520618014099 .
3
9
6
9

Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

Zagorac, Jelena B.; Zagorac, Dejan; Jovanović, Dušica; Luković, Jelena M.; Matović, Branko

(2018)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Luković, Jelena M.
AU  - Matović, Branko
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0022369718313040
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7726
AB  - Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.
T2  - Journal of Physics and Chemistry of Solids
T1  - Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures
VL  - 122
SP  - 94
EP  - 103
DO  - 10.1016/j.jpcs.2018.06.020
ER  - 
@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Luković, Jelena M. and Matović, Branko",
year = "2018",
url = "https://linkinghub.elsevier.com/retrieve/pii/S0022369718313040, http://vinar.vin.bg.ac.rs/handle/123456789/7726",
abstract = "Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.",
journal = "Journal of Physics and Chemistry of Solids",
title = "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures",
volume = "122",
pages = "94-103",
doi = "10.1016/j.jpcs.2018.06.020"
}
Zagorac, J. B., Zagorac, D., Jovanović, D., Luković, J. M.,& Matović, B. (2018). Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures.
Journal of Physics and Chemistry of Solids, 122, 94-103.
https://doi.org/10.1016/j.jpcs.2018.06.020
Zagorac JB, Zagorac D, Jovanović D, Luković JM, Matović B. Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures. Journal of Physics and Chemistry of Solids. 2018;122:94-103
Zagorac Jelena B., Zagorac Dejan, Jovanović Dušica, Luković Jelena M., Matović Branko, "Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures" Journal of Physics and Chemistry of Solids, 122 (2018):94-103,
https://doi.org/10.1016/j.jpcs.2018.06.020 .
9
9
10

Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions

Zagorac, Dejan; Zagorac, Jelena B.; Đukić, Miloš B.; Jordanov, Dragana; Rosić, Milena; Čebela, Maria; Luković, J; Maksimović, Vesna; Matović, Branko

(2018)

TY  - CONF
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Đukić, Miloš B.
AU  - Jordanov, Dragana
AU  - Rosić, Milena
AU  - Čebela, Maria
AU  - Luković, J
AU  - Maksimović, Vesna
AU  - Matović, Branko
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S2452321618304530
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8165
AB  - One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. © 2018 The Authors.
C3  - Procedia Structural Integrity
T1  - Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions
VL  - 13
SP  - 2005
EP  - 2010
DO  - 10.1016/j.prostr.2018.12.216
ER  - 
@conference{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Đukić, Miloš B. and Jordanov, Dragana and Rosić, Milena and Čebela, Maria and Luković, J and Maksimović, Vesna and Matović, Branko",
year = "2018",
url = "https://linkinghub.elsevier.com/retrieve/pii/S2452321618304530, http://vinar.vin.bg.ac.rs/handle/123456789/8165",
abstract = "One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. © 2018 The Authors.",
journal = "Procedia Structural Integrity",
title = "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions",
volume = "13",
pages = "2005-2010",
doi = "10.1016/j.prostr.2018.12.216"
}
Zagorac, D., Zagorac, J. B., Đukić, M. B., Jordanov, D., Rosić, M., Čebela, M., Luković, J., Maksimović, V.,& Matović, B. (2018). Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions.
Procedia Structural Integrity, 13, 2005-2010.
https://doi.org/10.1016/j.prostr.2018.12.216
Zagorac D, Zagorac JB, Đukić MB, Jordanov D, Rosić M, Čebela M, Luković J, Maksimović V, Matović B. Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions. Procedia Structural Integrity. 2018;13:2005-2010
Zagorac Dejan, Zagorac Jelena B., Đukić Miloš B., Jordanov Dragana, Rosić Milena, Čebela Maria, Luković J, Maksimović Vesna, Matović Branko, "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions" Procedia Structural Integrity, 13 (2018):2005-2010,
https://doi.org/10.1016/j.prostr.2018.12.216 .
9
1
2
2

Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure

Čebela, Maria; Hercigonja, Radmila V.; Rosić, Milena; Zagorac, Dejan; Luković, Jelena M.; Zagorac, Jelena B.; Jordanov, Dragana; Matović, Branko

(Belgrade : Serbian Academy of Sciences and Arts, 2018)

TY  - CONF
AU  - Čebela, Maria
AU  - Hercigonja, Radmila V.
AU  - Rosić, Milena
AU  - Zagorac, Dejan
AU  - Luković, Jelena M.
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2018
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8732
AB  - Bismuth ferrite (BiFeO3) has recently drawn attention due to its outstanding multifunctional properties, as well as for being a lead-free ceramic material. In the current study, BiFeO3 nanoparticles were synthesized by strictly controlled hydrothermal process. High geometric molded particles of a small size and with high degree of purity (99.74 %) were obtained. We used nitrates of bismuth and iron as well as 8M potassium hydroxide as a basis for synthesis. The results of the X-ray diffraction study of the obtained polycrystalline material show single-phase bismuth ferrite that crystallizes with a rhombohedral lattice. Using the Rietveld method it has been determined that the particles of the synthesized powder are in a nanometric range with a particle size of about 30 nm. It was found that all reflec-tions of the obtained bismuth ferrite belong to the rhombohedral α-BiFeO3 phase which crystallizes in the space group R3c (No. 161). In addition, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. HRTEM analysis confirmed existence of twin stacking faults, which are responsible for enhanced magnetic properties. EPR measurements suggested existence of electrons trapped by vacancies or defects. It has been pro-posed that Fe3+−OV defect complex could be created at elevated temperatures fol-lowed by formation of trivalent Fe ions, which intensely provide local 3d moments. The magnetic behavior of the synthesized material was studied by means of SQUID device and using a vibrating sample magnetometer (VSM). The temperature dependence of the magnetization shows the antiferomagnetic-paramagnetic phase transition at the temperature of TN = 220K, while below this temperature weak ferro-magnetic behavior has been detected. Theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on the density functional theory (DFT). In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been pro-posed. In the next stage, an ab initio optimization of predicted structures has been performed and the structure of the γ-phase has been elucidated.
PB  - Belgrade : Serbian Academy of Sciences and Arts
C3  - Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia
T1  - Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure
SP  - 99
EP  - 100
ER  - 
@conference{
author = "Čebela, Maria and Hercigonja, Radmila V. and Rosić, Milena and Zagorac, Dejan and Luković, Jelena M. and Zagorac, Jelena B. and Jordanov, Dragana and Matović, Branko",
year = "2018",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8732",
abstract = "Bismuth ferrite (BiFeO3) has recently drawn attention due to its outstanding multifunctional properties, as well as for being a lead-free ceramic material. In the current study, BiFeO3 nanoparticles were synthesized by strictly controlled hydrothermal process. High geometric molded particles of a small size and with high degree of purity (99.74 %) were obtained. We used nitrates of bismuth and iron as well as 8M potassium hydroxide as a basis for synthesis. The results of the X-ray diffraction study of the obtained polycrystalline material show single-phase bismuth ferrite that crystallizes with a rhombohedral lattice. Using the Rietveld method it has been determined that the particles of the synthesized powder are in a nanometric range with a particle size of about 30 nm. It was found that all reflec-tions of the obtained bismuth ferrite belong to the rhombohedral α-BiFeO3 phase which crystallizes in the space group R3c (No. 161). In addition, electronic and magnetic properties of BiFeO3 were investigated using combination of experimental and theoretical methods. HRTEM analysis confirmed existence of twin stacking faults, which are responsible for enhanced magnetic properties. EPR measurements suggested existence of electrons trapped by vacancies or defects. It has been pro-posed that Fe3+−OV defect complex could be created at elevated temperatures fol-lowed by formation of trivalent Fe ions, which intensely provide local 3d moments. The magnetic behavior of the synthesized material was studied by means of SQUID device and using a vibrating sample magnetometer (VSM). The temperature dependence of the magnetization shows the antiferomagnetic-paramagnetic phase transition at the temperature of TN = 220K, while below this temperature weak ferro-magnetic behavior has been detected. Theoretical studies were performed using a full potential linearized augmented plane-waves plus local orbital (FP(L)APW+lo) method, based on the density functional theory (DFT). In addition, a structure prediction has been performed and 11 additional BiFeO3 modifications have been pro-posed. In the next stage, an ab initio optimization of predicted structures has been performed and the structure of the γ-phase has been elucidated.",
publisher = "Belgrade : Serbian Academy of Sciences and Arts",
journal = "Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia",
title = "Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure",
pages = "99-100"
}
Čebela, M., Hercigonja, R. V., Rosić, M., Zagorac, D., Luković, J. M., Zagorac, J. B., Jordanov, D.,& Matović, B. (2018). Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure.
Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia
Belgrade : Serbian Academy of Sciences and Arts., 99-100.
Čebela M, Hercigonja RV, Rosić M, Zagorac D, Luković JM, Zagorac JB, Jordanov D, Matović B. Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure. Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia. 2018;:99-100
Čebela Maria, Hercigonja Radmila V., Rosić Milena, Zagorac Dejan, Luković Jelena M., Zagorac Jelena B., Jordanov Dragana, Matović Branko, "Comprehensive Characterization of Multiferroic BiFeO3 Powder Fabricated by the Hydrothermal Procedure" Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia (2018):99-100

Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method

Rosić, Milena; Zagorac, Dejan; Čebela, Maria; Jordanov, Dragana; Zagorac, Jelena B.; Luković, Jelena; Zarubica, Aleksandra R.; Matović, Branko

(Belgrade : Serbian Academy of Sciences and Arts, 2018)

TY  - CONF
AU  - Rosić, Milena
AU  - Zagorac, Dejan
AU  - Čebela, Maria
AU  - Jordanov, Dragana
AU  - Zagorac, Jelena B.
AU  - Luković, Jelena
AU  - Zarubica, Aleksandra R.
AU  - Matović, Branko
PY  - 2018
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8738
PB  - Belgrade : Serbian Academy of Sciences and Arts
C3  - Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia
T1  - Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method
SP  - 192
EP  - 194
ER  - 
@conference{
author = "Rosić, Milena and Zagorac, Dejan and Čebela, Maria and Jordanov, Dragana and Zagorac, Jelena B. and Luković, Jelena and Zarubica, Aleksandra R. and Matović, Branko",
year = "2018",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8738",
publisher = "Belgrade : Serbian Academy of Sciences and Arts",
journal = "Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia",
title = "Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method",
pages = "192-194"
}
Rosić, M., Zagorac, D., Čebela, M., Jordanov, D., Zagorac, J. B., Luković, J., Zarubica, A. R.,& Matović, B. (2018). Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method.
Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia
Belgrade : Serbian Academy of Sciences and Arts., 192-194.
Rosić M, Zagorac D, Čebela M, Jordanov D, Zagorac JB, Luković J, Zarubica AR, Matović B. Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method. Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia. 2018;:192-194
Rosić Milena, Zagorac Dejan, Čebela Maria, Jordanov Dragana, Zagorac Jelena B., Luković Jelena, Zarubica Aleksandra R., Matović Branko, "Synthesis, Calcination and Characterization of CoMoO4 Nanopowders by GNP Method" Program and Book of Abstracts / First International Conference on Electron Microscopy of Nanostructures ELMINA 2018, August 27-29, 2018, Belgrade, Serbia (2018):192-194

Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature

Matović, Branko; Maletaškić, Jelena; Bučevac, Dušan; Zagorac, Jelena B.; Fajar, Muhammad; Yoshida, Katsumi; Yano, Toyohiko

(2018)

TY  - JOUR
AU  - Matović, Branko
AU  - Maletaškić, Jelena
AU  - Bučevac, Dušan
AU  - Zagorac, Jelena B.
AU  - Fajar, Muhammad
AU  - Yoshida, Katsumi
AU  - Yano, Toyohiko
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0272884218315827
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7817
AB  - Pyrochlore compound (Gd2Hf2O7) powder was prepared by reacting gadolinium nitrate and hafnium chloride with NaOH during solid state displacement reaction at low temperature (SSDR). The SSDR process at room temperature initially yielded amorphous powders, which crystallized after subsequent calcination to form crystalline ceramics. The formation of crystalline Gd2Hf2O7took place at temperature as low as 600 °C. The phase evolution with thermal treatment as well as powder properties such as crystallite size, lattice strain and lattice parameter were studied by X-ray powder diffraction (XRPD) at room temperature. High-density ceramic pellets free of any additives were obtained after compaction of the obtained powders and subsequent sintering at 1600 °C for 4 h in air. Rietveld analysis of X-ray diffraction (XRD) pattern of sintered sample showed that the unit cell parameter of the obtained Gd2Hf2O7is 10.5501 (2) Å with x value = 0.345(2) in Wyckoff positions, indicating small distortion of octahedra. Hardness of the sintered samples was found to be 7.1 GPa. The thermal conductivity measurements performed in temperature range from room temperature to 1000 °C showed that thermal diffusivity of sintered samples was between 0.5 and 1 mm2/s whereas thermal conductivity was between 4 and 7 W/(m K).
T2  - Ceramics International
T1  - Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature
VL  - 44
IS  - 14
SP  - 16972
EP  - 16976
DO  - 10.1016/j.ceramint.2018.06.138
ER  - 
@article{
author = "Matović, Branko and Maletaškić, Jelena and Bučevac, Dušan and Zagorac, Jelena B. and Fajar, Muhammad and Yoshida, Katsumi and Yano, Toyohiko",
year = "2018",
url = "https://linkinghub.elsevier.com/retrieve/pii/S0272884218315827, http://vinar.vin.bg.ac.rs/handle/123456789/7817",
abstract = "Pyrochlore compound (Gd2Hf2O7) powder was prepared by reacting gadolinium nitrate and hafnium chloride with NaOH during solid state displacement reaction at low temperature (SSDR). The SSDR process at room temperature initially yielded amorphous powders, which crystallized after subsequent calcination to form crystalline ceramics. The formation of crystalline Gd2Hf2O7took place at temperature as low as 600 °C. The phase evolution with thermal treatment as well as powder properties such as crystallite size, lattice strain and lattice parameter were studied by X-ray powder diffraction (XRPD) at room temperature. High-density ceramic pellets free of any additives were obtained after compaction of the obtained powders and subsequent sintering at 1600 °C for 4 h in air. Rietveld analysis of X-ray diffraction (XRD) pattern of sintered sample showed that the unit cell parameter of the obtained Gd2Hf2O7is 10.5501 (2) Å with x value = 0.345(2) in Wyckoff positions, indicating small distortion of octahedra. Hardness of the sintered samples was found to be 7.1 GPa. The thermal conductivity measurements performed in temperature range from room temperature to 1000 °C showed that thermal diffusivity of sintered samples was between 0.5 and 1 mm2/s whereas thermal conductivity was between 4 and 7 W/(m K).",
journal = "Ceramics International",
title = "Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature",
volume = "44",
number = "14",
pages = "16972-16976",
doi = "10.1016/j.ceramint.2018.06.138"
}
Matović, B., Maletaškić, J., Bučevac, D., Zagorac, J. B., Fajar, M., Yoshida, K.,& Yano, T. (2018). Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature.
Ceramics International, 44(14), 16972-16976.
https://doi.org/10.1016/j.ceramint.2018.06.138
Matović B, Maletaškić J, Bučevac D, Zagorac JB, Fajar M, Yoshida K, Yano T. Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature. Ceramics International. 2018;44(14):16972-16976
Matović Branko, Maletaškić Jelena, Bučevac Dušan, Zagorac Jelena B., Fajar Muhammad, Yoshida Katsumi, Yano Toyohiko, "Synthesis, characterization and sintering of Gd2Hf2O7 powders synthesized by solid state displacement reaction at low temperature" Ceramics International, 44, no. 14 (2018):16972-16976,
https://doi.org/10.1016/j.ceramint.2018.06.138 .
8
7
8

Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method

Rosić, Milena; Zarubica, Aleksandra R.; Šaponjić, Aleksandra; Babić, Biljana M.; Zagorac, Jelena B.; Jordanov, Dragana; Matović, Branko

(2018)

TY  - JOUR
AU  - Rosić, Milena
AU  - Zarubica, Aleksandra R.
AU  - Šaponjić, Aleksandra
AU  - Babić, Biljana M.
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2018
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1876
AB  - The synthesis route by solution combustion, a glycine nitrate procedure (GNP) of CoMoO4 nanopowders by a glycine as a fuel and as a complexant was examined concerning the photocatalytic aspects and powder characteristics. The synthesized samples were investigated by differential thermal analysis (DTA), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), Ultraviolet-Visible (UV/Vis) spectroscopy and nitrogen adsorption method. In this work, we presented a simple and effective method for controlling the composition and morphology of CoMoO4. A single-phase a and 13 crystalline form of CoMoO4 compound was confirmed by X-ray diffraction (XRD). The photocatalytic activity of CoMoO4 nanopowders was estimated by the photocatalytic degradation of crystal violet in aqueous solution. In addition, the obtained specific CoMoO4 nanopowder demonstrated acceptable specific surface area, which can be of particular importance for the photocatalytic processes.
T2  - Materials Research Bulletin
T1  - Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method
VL  - 98
SP  - 111
EP  - 120
DO  - 10.1016/j.materresbull.2017.10.015
ER  - 
@article{
author = "Rosić, Milena and Zarubica, Aleksandra R. and Šaponjić, Aleksandra and Babić, Biljana M. and Zagorac, Jelena B. and Jordanov, Dragana and Matović, Branko",
year = "2018",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1876",
abstract = "The synthesis route by solution combustion, a glycine nitrate procedure (GNP) of CoMoO4 nanopowders by a glycine as a fuel and as a complexant was examined concerning the photocatalytic aspects and powder characteristics. The synthesized samples were investigated by differential thermal analysis (DTA), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), Ultraviolet-Visible (UV/Vis) spectroscopy and nitrogen adsorption method. In this work, we presented a simple and effective method for controlling the composition and morphology of CoMoO4. A single-phase a and 13 crystalline form of CoMoO4 compound was confirmed by X-ray diffraction (XRD). The photocatalytic activity of CoMoO4 nanopowders was estimated by the photocatalytic degradation of crystal violet in aqueous solution. In addition, the obtained specific CoMoO4 nanopowder demonstrated acceptable specific surface area, which can be of particular importance for the photocatalytic processes.",
journal = "Materials Research Bulletin",
title = "Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method",
volume = "98",
pages = "111-120",
doi = "10.1016/j.materresbull.2017.10.015"
}
Rosić, M., Zarubica, A. R., Šaponjić, A., Babić, B. M., Zagorac, J. B., Jordanov, D.,& Matović, B. (2018). Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method.
Materials Research Bulletin, 98, 111-120.
https://doi.org/10.1016/j.materresbull.2017.10.015
Rosić M, Zarubica AR, Šaponjić A, Babić BM, Zagorac JB, Jordanov D, Matović B. Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method. Materials Research Bulletin. 2018;98:111-120
Rosić Milena, Zarubica Aleksandra R., Šaponjić Aleksandra, Babić Biljana M., Zagorac Jelena B., Jordanov Dragana, Matović Branko, "Structural and photocatalytic examination of CoMoO4 nanopowders synthesized by GNP method" Materials Research Bulletin, 98 (2018):111-120,
https://doi.org/10.1016/j.materresbull.2017.10.015 .
10
9
10

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Zagorac, Dejan; Doll, Klaus; Zagorac, Jelena B.; Jordanov, Dragana; Matović, Branko

(2017)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Doll, Klaus
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1718
AB  - Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.
T2  - Inorganic Chemistry
T1  - Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level
VL  - 56
IS  - 17
SP  - 10644
EP  - 10654
DO  - 10.1021/acs.inorgchem.7b01617
ER  - 
@article{
author = "Zagorac, Dejan and Doll, Klaus and Zagorac, Jelena B. and Jordanov, Dragana and Matović, Branko",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1718",
abstract = "Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.",
journal = "Inorganic Chemistry",
title = "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level",
volume = "56",
number = "17",
pages = "10644-10654",
doi = "10.1021/acs.inorgchem.7b01617"
}
Zagorac, D., Doll, K., Zagorac, J. B., Jordanov, D.,& Matović, B. (2017). Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level.
Inorganic Chemistry, 56(17), 10644-10654.
https://doi.org/10.1021/acs.inorgchem.7b01617
Zagorac D, Doll K, Zagorac JB, Jordanov D, Matović B. Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level. Inorganic Chemistry. 2017;56(17):10644-10654
Zagorac Dejan, Doll Klaus, Zagorac Jelena B., Jordanov Dragana, Matović Branko, "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level" Inorganic Chemistry, 56, no. 17 (2017):10644-10654,
https://doi.org/10.1021/acs.inorgchem.7b01617 .
1
10
11
12

Structure prediction of aluminum nitride combining data mining and quantum mechanics

Zagorac, Jelena B.; Zagorac, Dejan; Rosić, Milena; Schon, J. C.; Matović, Branko

(2017)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Rosić, Milena
AU  - Schon, J. C.
AU  - Matović, Branko
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1719
AB  - Aluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN.
T2  - CrystEngComm
T1  - Structure prediction of aluminum nitride combining data mining and quantum mechanics
VL  - 19
IS  - 35
SP  - 5259
EP  - 5268
DO  - 10.1039/c7ce01039g
ER  - 
@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Rosić, Milena and Schon, J. C. and Matović, Branko",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1719",
abstract = "Aluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN.",
journal = "CrystEngComm",
title = "Structure prediction of aluminum nitride combining data mining and quantum mechanics",
volume = "19",
number = "35",
pages = "5259-5268",
doi = "10.1039/c7ce01039g"
}
Zagorac, J. B., Zagorac, D., Rosić, M., Schon, J. C.,& Matović, B. (2017). Structure prediction of aluminum nitride combining data mining and quantum mechanics.
CrystEngComm, 19(35), 5259-5268.
https://doi.org/10.1039/c7ce01039g
Zagorac JB, Zagorac D, Rosić M, Schon JC, Matović B. Structure prediction of aluminum nitride combining data mining and quantum mechanics. CrystEngComm. 2017;19(35):5259-5268
Zagorac Jelena B., Zagorac Dejan, Rosić Milena, Schon J. C., Matović Branko, "Structure prediction of aluminum nitride combining data mining and quantum mechanics" CrystEngComm, 19, no. 35 (2017):5259-5268,
https://doi.org/10.1039/c7ce01039g .
3
9
10
10

Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures

Luković, Jelena M.; Zagorac, Dejan; Schoen, J. Christian; Zagorac, Jelena B.; Jordanov, Dragana; Volkov-Husović, Tatjana; Matović, Branko

(2017)

TY  - JOUR
AU  - Luković, Jelena M.
AU  - Zagorac, Dejan
AU  - Schoen, J. Christian
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Volkov-Husović, Tatjana
AU  - Matović, Branko
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1868
AB  - Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.
T2  - Zeitschrift fur Anorganische und Allgemeine Chemie
T1  - Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures
VL  - 643
IS  - 23
SP  - 2088
EP  - 2094
DO  - 10.1002/zaac.201700329
ER  - 
@article{
author = "Luković, Jelena M. and Zagorac, Dejan and Schoen, J. Christian and Zagorac, Jelena B. and Jordanov, Dragana and Volkov-Husović, Tatjana and Matović, Branko",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1868",
abstract = "Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.",
journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",
title = "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures",
volume = "643",
number = "23",
pages = "2088-2094",
doi = "10.1002/zaac.201700329"
}
Luković, J. M., Zagorac, D., Schoen, J. C., Zagorac, J. B., Jordanov, D., Volkov-Husović, T.,& Matović, B. (2017). Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures.
Zeitschrift fur Anorganische und Allgemeine Chemie, 643(23), 2088-2094.
https://doi.org/10.1002/zaac.201700329
Luković JM, Zagorac D, Schoen JC, Zagorac JB, Jordanov D, Volkov-Husović T, Matović B. Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. Zeitschrift fur Anorganische und Allgemeine Chemie. 2017;643(23):2088-2094
Luković Jelena M., Zagorac Dejan, Schoen J. Christian, Zagorac Jelena B., Jordanov Dragana, Volkov-Husović Tatjana, Matović Branko, "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures" Zeitschrift fur Anorganische und Allgemeine Chemie, 643, no. 23 (2017):2088-2094,
https://doi.org/10.1002/zaac.201700329 .
10
10
9

Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination

Matović, Branko; Maletaškić, Jelena; Prekajski-Đorđević, Marija D.; Maksimović, Vesna; Zagorac, Jelena B.; Yoshida, Katsumi; Yano, Toyohiko

(2017)

TY  - JOUR
AU  - Matović, Branko
AU  - Maletaškić, Jelena
AU  - Prekajski-Đorđević, Marija D.
AU  - Maksimović, Vesna
AU  - Zagorac, Jelena B.
AU  - Yoshida, Katsumi
AU  - Yano, Toyohiko
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1541
AB  - Nanometric-sized gadolinia (Gd2O3) powders were obtained by applying solid-state displacement reaction at room temperature and low temperature calcination. The XRD analysis revealed that the room temperature product was gadolinium hydroxide, Gd(OH)(3). In order to induce crystallization of Gd2O3, the subsequent calcination at 600 similar to 1200 degrees C of the room temperature reaction products was studied. Calculation of average crystallite size (D) as well as separation of the effect of crystallite size and strain of nanocrystals was performed on the basic of Williamson-Hall plots. The morphologies of powders calcined at different temperatures were followed by scanning electron microscopy. The pure cubic Gd2O3 phase was made at 600 degrees C which converted to monoclinic Gd2O3 phase between 1400 and 1600 degrees C. High density (96% of theoretical density) ceramic pellet free of any additives was obtained after pressureless sintering at 1600 degrees C for 4 h in air, using calcined powder at 600 degrees C. (C) 2017 Elsevier Ltd. All rights reserved.
T2  - Journal of the European Ceramic Society
T1  - Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination
VL  - 37
IS  - 8
SP  - 2843
EP  - 2848
DO  - 10.1016/j.jeurceramsoc.2017.03.004
ER  - 
@article{
author = "Matović, Branko and Maletaškić, Jelena and Prekajski-Đorđević, Marija D. and Maksimović, Vesna and Zagorac, Jelena B. and Yoshida, Katsumi and Yano, Toyohiko",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1541",
abstract = "Nanometric-sized gadolinia (Gd2O3) powders were obtained by applying solid-state displacement reaction at room temperature and low temperature calcination. The XRD analysis revealed that the room temperature product was gadolinium hydroxide, Gd(OH)(3). In order to induce crystallization of Gd2O3, the subsequent calcination at 600 similar to 1200 degrees C of the room temperature reaction products was studied. Calculation of average crystallite size (D) as well as separation of the effect of crystallite size and strain of nanocrystals was performed on the basic of Williamson-Hall plots. The morphologies of powders calcined at different temperatures were followed by scanning electron microscopy. The pure cubic Gd2O3 phase was made at 600 degrees C which converted to monoclinic Gd2O3 phase between 1400 and 1600 degrees C. High density (96% of theoretical density) ceramic pellet free of any additives was obtained after pressureless sintering at 1600 degrees C for 4 h in air, using calcined powder at 600 degrees C. (C) 2017 Elsevier Ltd. All rights reserved.",
journal = "Journal of the European Ceramic Society",
title = "Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination",
volume = "37",
number = "8",
pages = "2843-2848",
doi = "10.1016/j.jeurceramsoc.2017.03.004"
}
Matović, B., Maletaškić, J., Prekajski-Đorđević, M. D., Maksimović, V., Zagorac, J. B., Yoshida, K.,& Yano, T. (2017). Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination.
Journal of the European Ceramic Society, 37(8), 2843-2848.
https://doi.org/10.1016/j.jeurceramsoc.2017.03.004
Matović B, Maletaškić J, Prekajski-Đorđević MD, Maksimović V, Zagorac JB, Yoshida K, Yano T. Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination. Journal of the European Ceramic Society. 2017;37(8):2843-2848
Matović Branko, Maletaškić Jelena, Prekajski-Đorđević Marija D., Maksimović Vesna, Zagorac Jelena B., Yoshida Katsumi, Yano Toyohiko, "Synthesis and characterization of nanometric gadolinia powders by room temperature solid-state displacement reaction and low temperature calcination" Journal of the European Ceramic Society, 37, no. 8 (2017):2843-2848,
https://doi.org/10.1016/j.jeurceramsoc.2017.03.004 .
4
4
4

Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders

Rosić, Milena; Zagorac, Dejan; Milivojević, Dušan; Paunović, Novica M.; Zagorac, Jelena B.; Dohcevic-Mitrovic, Zorana; Matović, Branko

(2016)

TY  - JOUR
AU  - Rosić, Milena
AU  - Zagorac, Dejan
AU  - Milivojević, Dušan
AU  - Paunović, Novica M.
AU  - Zagorac, Jelena B.
AU  - Dohcevic-Mitrovic, Zorana
AU  - Matović, Branko
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1077
AB  - In order to estimate theoretical stability of the perovskite structure for synthesized Ca1-xGdxMnO3 (x = 0.05, 0.1, 0.15, 0.2) nanopowders, the Goldschmidt tolerance factor G(t) and global instability index GII were calculated. Furthermore, we have performed structure prediction of Ca1-xGdxMnO3 perovskites and found several possible perovskite-related phases. The influence of gadolinium amount on MneO bond angles and distances, tilting of MnO6 octahedra around all three axes and deformation due to the presence of the Jahn-Teller distortion around Mn3+ cation, as well as the influence of the amount of Mn3+ cation on Ca1-xGdxMnO3 compound, was examined. Ion Mn valence states were determined by bond valence calculations (BVC). Infrared active phonon modes in Ca1-xGdxMnO3 were studied by infrared reflection spectroscopy and magnetic properties were studied by using EPR (electron paramagnetic resonance) measurements. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Alloys and Compounds
T1  - Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders
VL  - 678
SP  - 219
EP  - 227
DO  - 10.1016/j.jallcom.2016.03.173
ER  - 
@article{
author = "Rosić, Milena and Zagorac, Dejan and Milivojević, Dušan and Paunović, Novica M. and Zagorac, Jelena B. and Dohcevic-Mitrovic, Zorana and Matović, Branko",
year = "2016",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1077",
abstract = "In order to estimate theoretical stability of the perovskite structure for synthesized Ca1-xGdxMnO3 (x = 0.05, 0.1, 0.15, 0.2) nanopowders, the Goldschmidt tolerance factor G(t) and global instability index GII were calculated. Furthermore, we have performed structure prediction of Ca1-xGdxMnO3 perovskites and found several possible perovskite-related phases. The influence of gadolinium amount on MneO bond angles and distances, tilting of MnO6 octahedra around all three axes and deformation due to the presence of the Jahn-Teller distortion around Mn3+ cation, as well as the influence of the amount of Mn3+ cation on Ca1-xGdxMnO3 compound, was examined. Ion Mn valence states were determined by bond valence calculations (BVC). Infrared active phonon modes in Ca1-xGdxMnO3 were studied by infrared reflection spectroscopy and magnetic properties were studied by using EPR (electron paramagnetic resonance) measurements. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders",
volume = "678",
pages = "219-227",
doi = "10.1016/j.jallcom.2016.03.173"
}
Rosić, M., Zagorac, D., Milivojević, D., Paunović, N. M., Zagorac, J. B., Dohcevic-Mitrovic, Z.,& Matović, B. (2016). Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders.
Journal of Alloys and Compounds, 678, 219-227.
https://doi.org/10.1016/j.jallcom.2016.03.173
Rosić M, Zagorac D, Milivojević D, Paunović NM, Zagorac JB, Dohcevic-Mitrovic Z, Matović B. Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders. Journal of Alloys and Compounds. 2016;678:219-227
Rosić Milena, Zagorac Dejan, Milivojević Dušan, Paunović Novica M., Zagorac Jelena B., Dohcevic-Mitrovic Zorana, Matović Branko, "Theoretical and experimental study of octahedral tilting of Ca1-xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2) nanometric powders" Journal of Alloys and Compounds, 678 (2016):219-227,
https://doi.org/10.1016/j.jallcom.2016.03.173 .
5
5
5

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

Zagorac, Dejan; Schoen, J. C.; Zagorac, Jelena B.; Jansen, M.

(2015)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Schoen, J. C.
AU  - Zagorac, Jelena B.
AU  - Jansen, M.
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/462
AB  - Zinc oxide is one of the most investigated compounds in materials science, both experimentally and theoretically, while in nature it appears only rarely, as the mineral zincite. Yet there are still many open questions: Is it still possible to observe or synthesize new modifications of zinc oxide? And can we improve the properties of a material that has already been investigated in thousands of studies? What is the connection between zincite, zinc sulfide and zinc oxide, and can we finally explain the controversial mineral matraite? In short, Yes: the answer to these questions is polytypism. We identify a multitude of possible stable polytypes for zinc oxide, and we show that by varying the stacking order, we can fine-tune the electronic properties such as the direct primary and secondary band gaps in zinc oxide without adding dopant atoms.
T2  - RSC Advances
T1  - Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties
VL  - 5
IS  - 33
SP  - 25929
EP  - 25935
DO  - 10.1039/c4ra16574h
ER  - 
@article{
author = "Zagorac, Dejan and Schoen, J. C. and Zagorac, Jelena B. and Jansen, M.",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/462",
abstract = "Zinc oxide is one of the most investigated compounds in materials science, both experimentally and theoretically, while in nature it appears only rarely, as the mineral zincite. Yet there are still many open questions: Is it still possible to observe or synthesize new modifications of zinc oxide? And can we improve the properties of a material that has already been investigated in thousands of studies? What is the connection between zincite, zinc sulfide and zinc oxide, and can we finally explain the controversial mineral matraite? In short, Yes: the answer to these questions is polytypism. We identify a multitude of possible stable polytypes for zinc oxide, and we show that by varying the stacking order, we can fine-tune the electronic properties such as the direct primary and secondary band gaps in zinc oxide without adding dopant atoms.",
journal = "RSC Advances",
title = "Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties",
volume = "5",
number = "33",
pages = "25929-25935",
doi = "10.1039/c4ra16574h"
}
Zagorac, D., Schoen, J. C., Zagorac, J. B.,& Jansen, M. (2015). Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties.
RSC Advances, 5(33), 25929-25935.
https://doi.org/10.1039/c4ra16574h
Zagorac D, Schoen JC, Zagorac JB, Jansen M. Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties. RSC Advances. 2015;5(33):25929-25935
Zagorac Dejan, Schoen J. C., Zagorac Jelena B., Jansen M., "Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties" RSC Advances, 5, no. 33 (2015):25929-25935,
https://doi.org/10.1039/c4ra16574h .
13
12
13

Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach

Zagorac, Jelena B.; Zagorac, Dejan; Zarubica, Aleksandra R.; Schoen, J. Christian; Djuris, Katarina; Matović, Branko

(2014)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra R.
AU  - Schoen, J. Christian
AU  - Djuris, Katarina
AU  - Matović, Branko
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/150
AB  - We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.
T2  - Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials
T1  - Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach
VL  - 70
SP  - 809
EP  - 819
DO  - 10.1107/S2052520614013122
ER  - 
@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Zarubica, Aleksandra R. and Schoen, J. Christian and Djuris, Katarina and Matović, Branko",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/150",
abstract = "We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.",
journal = "Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials",
title = "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach",
volume = "70",
pages = "809-819",
doi = "10.1107/S2052520614013122"
}
Zagorac, J. B., Zagorac, D., Zarubica, A. R., Schoen, J. C., Djuris, K.,& Matović, B. (2014). Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach.
Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials, 70, 809-819.
https://doi.org/10.1107/S2052520614013122
Zagorac JB, Zagorac D, Zarubica AR, Schoen JC, Djuris K, Matović B. Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach. Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials. 2014;70:809-819
Zagorac Jelena B., Zagorac Dejan, Zarubica Aleksandra R., Schoen J. Christian, Djuris Katarina, Matović Branko, "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach" Acta Crystallographica Section B: Structural Science Crystal Engineering and Materials, 70 (2014):809-819,
https://doi.org/10.1107/S2052520614013122 .
1
12
13
13

Structural study of nanosized yttrium-doped CaMnO3 perovskites

Zagorac, Jelena B.; Zarubica, Aleksandra R.; Radosavljević-Mihajlović, Ana S.; Zagorac, Dejan; Matović, Branko

(2014)

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zarubica, Aleksandra R.
AU  - Radosavljević-Mihajlović, Ana S.
AU  - Zagorac, Dejan
AU  - Matović, Branko
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/6025
AB  - Nanostructured compounds with general formula Ca1-xYxMnO3 (0 LT = x LT = 1) were synthesized by modified glycine nitrate procedure. In the next step, we have investigated crystal structure and microstructure of the synthesized samples using X-ray methods and Rietveld analysis. Focus of this research was the structural stability of the yttrium-doped CaMnO3 perovskite phases, which crystallize in orthorhombic space group Pnma. We observed that the unit cell volumes of the investigated compounds increase proportionally with yttrium amount. Furthermore, we investigated the influence of yttrium amount on Mn-O bond angles and distances, tilting of MnO6 octahedra and deformation due to the presence of Jahn-Teller distortion around Mn3+ cation. In order to estimate effective coordination of A and B sites, bond valence calculations (BVC) were performed for A and B site cations. Finally, the photoelectron spectroscopy (XPS) method was applied in order to follow yttrium concentration in the perovskite phases.
T2  - Bulletin of Materials Science
T1  - Structural study of nanosized yttrium-doped CaMnO3 perovskites
VL  - 37
IS  - 3
SP  - 407
EP  - 416
DO  - 10.1007/s12034-014-0675-0
ER  - 
@article{
author = "Zagorac, Jelena B. and Zarubica, Aleksandra R. and Radosavljević-Mihajlović, Ana S. and Zagorac, Dejan and Matović, Branko",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/6025",
abstract = "Nanostructured compounds with general formula Ca1-xYxMnO3 (0 LT = x LT = 1) were synthesized by modified glycine nitrate procedure. In the next step, we have investigated crystal structure and microstructure of the synthesized samples using X-ray methods and Rietveld analysis. Focus of this research was the structural stability of the yttrium-doped CaMnO3 perovskite phases, which crystallize in orthorhombic space group Pnma. We observed that the unit cell volumes of the investigated compounds increase proportionally with yttrium amount. Furthermore, we investigated the influence of yttrium amount on Mn-O bond angles and distances, tilting of MnO6 octahedra and deformation due to the presence of Jahn-Teller distortion around Mn3+ cation. In order to estimate effective coordination of A and B sites, bond valence calculations (BVC) were performed for A and B site cations. Finally, the photoelectron spectroscopy (XPS) method was applied in order to follow yttrium concentration in the perovskite phases.",
journal = "Bulletin of Materials Science",
title = "Structural study of nanosized yttrium-doped CaMnO3 perovskites",
volume = "37",
number = "3",
pages = "407-416",
doi = "10.1007/s12034-014-0675-0"
}
Zagorac, J. B., Zarubica, A. R., Radosavljević-Mihajlović, A. S., Zagorac, D.,& Matović, B. (2014). Structural study of nanosized yttrium-doped CaMnO3 perovskites.
Bulletin of Materials Science, 37(3), 407-416.
https://doi.org/10.1007/s12034-014-0675-0
Zagorac JB, Zarubica AR, Radosavljević-Mihajlović AS, Zagorac D, Matović B. Structural study of nanosized yttrium-doped CaMnO3 perovskites. Bulletin of Materials Science. 2014;37(3):407-416
Zagorac Jelena B., Zarubica Aleksandra R., Radosavljević-Mihajlović Ana S., Zagorac Dejan, Matović Branko, "Structural study of nanosized yttrium-doped CaMnO3 perovskites" Bulletin of Materials Science, 37, no. 3 (2014):407-416,
https://doi.org/10.1007/s12034-014-0675-0 .
3
2
2

Strukturna karakterizacija CaMnOз nanoprahova dopiranih itrijumom i teorijsko modelovanje stabilnosti perovskitske strukture

Zagorac, Jelena B.

(Универзитет у Нишу, Природно-математички факултет, 2014)

TY  - BOOK
AU  - Zagorac, Jelena B.
PY  - 2014
UR  - http://eteze.ni.ac.rs/application/showtheses?thesesId=2004
UR  - https://fedorani.ni.ac.rs/fedora/get/o:970/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70052&RID=1024885737
UR  - http://nardus.mpn.gov.rs/123456789/3974
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7271
AB  - In the first part of dissertation structural, microstructural and phase analysis ofthe nanopowders with the general formula Ca1-xYxMnO3 (0 ≤ x ≤ 1) were performedusing XRPD diffraction technique and Rietveld refinement. The most abundantcrystal phases in these nanopowders are the members of ABO3 solid solutions with theperovskite structure type. Seven nanopowders of nominal composition CaMnO3(Ca100), Ca0.95Y0.05MnO3 (Ca95), Ca0.85Y0.15MnO3 (Ca85), Ca0.75Y0.25MnO3 (Ca75),Ca0.5Y0.5MnO3 (Ca50), Ca0.25Y0.75MnO3 (Ca25) and YMnO3 (Y100) were preparedusing a modified glycine/nitrate process. Yttrium doped CaMnO3 crystallizes in thespace group Pnma, and one of the goals of the research is to investigate the stability ofthe perovskite structure type depending on the dopant concentration. Two phasecomposition of all samples and amount of each phase was revealed using XRPDdiffraction and Rietveld refinement. The most abundant phase in all samples has theperovskite structure type. As a result of doping with Y, the XRPD analysis showedthat all the perovskite phases are deformed, with symmetry reduced from cubic toorthorhombic, and that they crystallize in the Pnma space group. Unit cell parametersanalysis showed that the increase of the unit cell parameters, which is related to thehigher amount of Y in the structure, is a consequence of reduction of Mn4+ to Mn3+.Besides the reduction of the Mn and the effect of doping with Y, presence ofvacancies in the structure also affects the mechanism of this transformation. Thechemical compositions, calculated from the refined occupancy values, are comparedwith nominal compositions. Effect of yttrium on the bond lengths and bond angles,tilting and deformation of octahedra caused by presence of Mn3+ and Jahn-Tellereffect, was analyzed. In order to investigate the coordination of the A and B sites,bond valence analysis was performed. In addition, concentration of yttrium in thedoped perovskite phases was investigated using X-ray photoelectron spectroscopy(XPS).In the second part of dissertation we have performed a crystal structureprediction study of CaMnO3 focusing on structures generated by octahedral tiltingaccording to group-subgroup relations from the ideal perovskite type ( Pm3m), which173is the aristotype of the experimentally known CaMnO3 compound in the Pnma spacegroup. Using software SPuDS we obtained initial structure parameters for most of theperovskite structure candidates. Furthermore, additional structure candidates havebeen obtained using data mining. For each of the structure candidates, a localoptimization on the ab initio level using density functional theory (LDA and hybridB3LYP) and the Hartree-Fock (HF) method was performed, and we find that severalof the modifications may be experimentally accessible. In the high-pressure regime,we have identified a post-perovskite phase in the CaIrO3 type, not previouslyobserved in CaMnO3. Similarly, calculations at negative pressure predicted a phasetransition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modificationof CaMnO3.
PB  - Универзитет у Нишу, Природно-математички факултет
T2  - Универзитет у Нишу
T1  - Strukturna karakterizacija CaMnOз nanoprahova dopiranih itrijumom i teorijsko modelovanje stabilnosti perovskitske strukture
T1  - Structural characterization of the yttrium doped camno3 nanopowders and theoretical modelling of the perovskite structure stability
ER  - 
@phdthesis{
author = "Zagorac, Jelena B.",
year = "2014",
url = "http://eteze.ni.ac.rs/application/showtheses?thesesId=2004, https://fedorani.ni.ac.rs/fedora/get/o:970/bdef:Content/download, http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70052&RID=1024885737, http://nardus.mpn.gov.rs/123456789/3974, http://vinar.vin.bg.ac.rs/handle/123456789/7271",
abstract = "In the first part of dissertation structural, microstructural and phase analysis ofthe nanopowders with the general formula Ca1-xYxMnO3 (0 ≤ x ≤ 1) were performedusing XRPD diffraction technique and Rietveld refinement. The most abundantcrystal phases in these nanopowders are the members of ABO3 solid solutions with theperovskite structure type. Seven nanopowders of nominal composition CaMnO3(Ca100), Ca0.95Y0.05MnO3 (Ca95), Ca0.85Y0.15MnO3 (Ca85), Ca0.75Y0.25MnO3 (Ca75),Ca0.5Y0.5MnO3 (Ca50), Ca0.25Y0.75MnO3 (Ca25) and YMnO3 (Y100) were preparedusing a modified glycine/nitrate process. Yttrium doped CaMnO3 crystallizes in thespace group Pnma, and one of the goals of the research is to investigate the stability ofthe perovskite structure type depending on the dopant concentration. Two phasecomposition of all samples and amount of each phase was revealed using XRPDdiffraction and Rietveld refinement. The most abundant phase in all samples has theperovskite structure type. As a result of doping with Y, the XRPD analysis showedthat all the perovskite phases are deformed, with symmetry reduced from cubic toorthorhombic, and that they crystallize in the Pnma space group. Unit cell parametersanalysis showed that the increase of the unit cell parameters, which is related to thehigher amount of Y in the structure, is a consequence of reduction of Mn4+ to Mn3+.Besides the reduction of the Mn and the effect of doping with Y, presence ofvacancies in the structure also affects the mechanism of this transformation. Thechemical compositions, calculated from the refined occupancy values, are comparedwith nominal compositions. Effect of yttrium on the bond lengths and bond angles,tilting and deformation of octahedra caused by presence of Mn3+ and Jahn-Tellereffect, was analyzed. In order to investigate the coordination of the A and B sites,bond valence analysis was performed. In addition, concentration of yttrium in thedoped perovskite phases was investigated using X-ray photoelectron spectroscopy(XPS).In the second part of dissertation we have performed a crystal structureprediction study of CaMnO3 focusing on structures generated by octahedral tiltingaccording to group-subgroup relations from the ideal perovskite type ( Pm3m), which173is the aristotype of the experimentally known CaMnO3 compound in the Pnma spacegroup. Using software SPuDS we obtained initial structure parameters for most of theperovskite structure candidates. Furthermore, additional structure candidates havebeen obtained using data mining. For each of the structure candidates, a localoptimization on the ab initio level using density functional theory (LDA and hybridB3LYP) and the Hartree-Fock (HF) method was performed, and we find that severalof the modifications may be experimentally accessible. In the high-pressure regime,we have identified a post-perovskite phase in the CaIrO3 type, not previouslyobserved in CaMnO3. Similarly, calculations at negative pressure predicted a phasetransition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modificationof CaMnO3.",
publisher = "Универзитет у Нишу, Природно-математички факултет",
journal = "Универзитет у Нишу",
title = "Strukturna karakterizacija CaMnOз nanoprahova dopiranih itrijumom i teorijsko modelovanje stabilnosti perovskitske strukture, Structural characterization of the yttrium doped camno3 nanopowders and theoretical modelling of the perovskite structure stability"
}
Zagorac, J. B. (2014). Structural characterization of the yttrium doped camno3 nanopowders and theoretical modelling of the perovskite structure stability.
Универзитет у Нишу
Универзитет у Нишу, Природно-математички факултет..
Zagorac JB. Structural characterization of the yttrium doped camno3 nanopowders and theoretical modelling of the perovskite structure stability. Универзитет у Нишу. 2014;
Zagorac Jelena B., "Structural characterization of the yttrium doped camno3 nanopowders and theoretical modelling of the perovskite structure stability" Универзитет у Нишу (2014)

Zinc oxide: Connecting theory and experiment

Zagorac, Dejan; Schoen, Johann Christian; Zagorac, Jelena B.; Pentin, Ilya Vladimirovich; Jansen, Martin

(2013)

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Schoen, Johann Christian
AU  - Zagorac, Jelena B.
AU  - Pentin, Ilya Vladimirovich
AU  - Jansen, Martin
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/2744
AB  - Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observations, where available, and we have found several additional (meta) stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.
T2  - Processing and Application of Ceramics
T1  - Zinc oxide: Connecting theory and experiment
VL  - 7
IS  - 3
SP  - 111
EP  - 116
DO  - 10.2298/PAC1303111Z
ER  - 
@article{
author = "Zagorac, Dejan and Schoen, Johann Christian and Zagorac, Jelena B. and Pentin, Ilya Vladimirovich and Jansen, Martin",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/2744",
abstract = "Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observations, where available, and we have found several additional (meta) stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.",
journal = "Processing and Application of Ceramics",
title = "Zinc oxide: Connecting theory and experiment",
volume = "7",
number = "3",
pages = "111-116",
doi = "10.2298/PAC1303111Z"
}
Zagorac, D., Schoen, J. C., Zagorac, J. B., Pentin, I. V.,& Jansen, M. (2013). Zinc oxide: Connecting theory and experiment.
Processing and Application of Ceramics, 7(3), 111-116.
https://doi.org/10.2298/PAC1303111Z
Zagorac D, Schoen JC, Zagorac JB, Pentin IV, Jansen M. Zinc oxide: Connecting theory and experiment. Processing and Application of Ceramics. 2013;7(3):111-116
Zagorac Dejan, Schoen Johann Christian, Zagorac Jelena B., Pentin Ilya Vladimirovich, Jansen Martin, "Zinc oxide: Connecting theory and experiment" Processing and Application of Ceramics, 7, no. 3 (2013):111-116,
https://doi.org/10.2298/PAC1303111Z .
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Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure

Rosić, Milena; Logar, Mihovil; Zagorac, Jelena B.; Devečerski, Aleksandar; Egelja, Adela; Kusigerski, Vladan; Spasojević, Vojislav; Matović, Branko

(2013)

TY  - JOUR
AU  - Rosić, Milena
AU  - Logar, Mihovil
AU  - Zagorac, Jelena B.
AU  - Devečerski, Aleksandar
AU  - Egelja, Adela
AU  - Kusigerski, Vladan
AU  - Spasojević, Vojislav
AU  - Matović, Branko
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5259
AB  - The synthesis, crystal structure and magnetic properties of Ca1-xGdxMnO3 (x = 0.05; 0.1; 0.15; 0.2) perovskite has been investigated. Powders with nominal compositions Ca0.95Gd0.05MnO3, Ca0.9Gd0.9MnO3, Ca0.85Gd0.15MnO3 and Ca0.8Gd0.2MnO3 were prepared using a modified glycine nitrate procedure. Obtained powders were calcinated in the temperature interval from 850 degrees C to 950 degrees C for 10 min. All samples where characterized by DTA, XRD and SQUID magnetometry. The possibility of incorporation of Gd ions in the positions A of the perovskite structure was investigated by X-ray methods. Influence of Gd on unit cell volume of the perovskite compounds, occupation numbers and distances between atoms were analyzed by Rietveld refinement. Microstructure size strain analysis was performed, as well. The results revealed that Gd entered positions A in the structure. Magnetic measurements showed that a Gd3+ substituted Ca2+ ions changes antiferromagnetic properties of CaMnO3 by introduction of ferromagnetic interaction due to a double exchange between Mn3+ and Mn4+ ions. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
T2  - Ceramics International
T1  - Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure
VL  - 39
IS  - 2
SP  - 1853
EP  - 1861
DO  - 10.1016/j.ceramint.2012.08.033
ER  - 
@article{
author = "Rosić, Milena and Logar, Mihovil and Zagorac, Jelena B. and Devečerski, Aleksandar and Egelja, Adela and Kusigerski, Vladan and Spasojević, Vojislav and Matović, Branko",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5259",
abstract = "The synthesis, crystal structure and magnetic properties of Ca1-xGdxMnO3 (x = 0.05; 0.1; 0.15; 0.2) perovskite has been investigated. Powders with nominal compositions Ca0.95Gd0.05MnO3, Ca0.9Gd0.9MnO3, Ca0.85Gd0.15MnO3 and Ca0.8Gd0.2MnO3 were prepared using a modified glycine nitrate procedure. Obtained powders were calcinated in the temperature interval from 850 degrees C to 950 degrees C for 10 min. All samples where characterized by DTA, XRD and SQUID magnetometry. The possibility of incorporation of Gd ions in the positions A of the perovskite structure was investigated by X-ray methods. Influence of Gd on unit cell volume of the perovskite compounds, occupation numbers and distances between atoms were analyzed by Rietveld refinement. Microstructure size strain analysis was performed, as well. The results revealed that Gd entered positions A in the structure. Magnetic measurements showed that a Gd3+ substituted Ca2+ ions changes antiferromagnetic properties of CaMnO3 by introduction of ferromagnetic interaction due to a double exchange between Mn3+ and Mn4+ ions. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.",
journal = "Ceramics International",
title = "Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure",
volume = "39",
number = "2",
pages = "1853-1861",
doi = "10.1016/j.ceramint.2012.08.033"
}
Rosić, M., Logar, M., Zagorac, J. B., Devečerski, A., Egelja, A., Kusigerski, V., Spasojević, V.,& Matović, B. (2013). Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure.
Ceramics International, 39(2), 1853-1861.
https://doi.org/10.1016/j.ceramint.2012.08.033
Rosić M, Logar M, Zagorac JB, Devečerski A, Egelja A, Kusigerski V, Spasojević V, Matović B. Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure. Ceramics International. 2013;39(2):1853-1861
Rosić Milena, Logar Mihovil, Zagorac Jelena B., Devečerski Aleksandar, Egelja Adela, Kusigerski Vladan, Spasojević Vojislav, Matović Branko, "Investigation of the structure and the magnetic behavior of nanostructure Ca1-xGdxMnO3 (x=0.05; 0.1; 0.15; 0.2) obtained by modified glycine nitrate procedure" Ceramics International, 39, no. 2 (2013):1853-1861,
https://doi.org/10.1016/j.ceramint.2012.08.033 .
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