TY  - JOUR
AU  - Zagorac, Dejan
AU  - Buyer, Constantin
AU  - Zagorac, Jelena
AU  - Škundrić, Tamara
AU  - Schön, Christian J.
AU  - Schleid, Thomas
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12879
AB  - LaFSe and LaFS materials have shown great potential for various optoelectronic applications, such as photovoltaics, light-emitting diodes, and photodetectors. Mixed LaFSe/LaFS compounds have been synthesized through high-temperature experiments. The introduction of sulfur into LaFSe causes distortion in the crystal lattice, leading to changes in the unit cell. A new algorithm is presented that keeps the symmetries of the mixed LaFSe/LaFS phases, and it is combined with ab initio structure optimization in order to efficiently generate and compute models for solid solution-type compounds. There is good agreement between experimental and theoretical data, and additional predicted structures under extreme conditions in various lanthanoid fluoride selenides/sulfides have been introduced. The substitution of selenium for sulfur within the LaFSe lattice can result in some unusual electronic properties, including changes in the size of the band gap, the character of the gap, and the electronic structure of the material.
T2  - Crystal Growth & Design
T1  - Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe
VL  - 24
IS  - 4
SP  - 1648
EP  - 1657
DO  - 10.1021/acs.cgd.3c01291
ER  - 

@article{
author = "Zagorac, Dejan and Buyer, Constantin and Zagorac, Jelena and Škundrić, Tamara and Schön, Christian J. and Schleid, Thomas",
year = "2024",
abstract = "LaFSe and LaFS materials have shown great potential for various optoelectronic applications, such as photovoltaics, light-emitting diodes, and photodetectors. Mixed LaFSe/LaFS compounds have been synthesized through high-temperature experiments. The introduction of sulfur into LaFSe causes distortion in the crystal lattice, leading to changes in the unit cell. A new algorithm is presented that keeps the symmetries of the mixed LaFSe/LaFS phases, and it is combined with ab initio structure optimization in order to efficiently generate and compute models for solid solution-type compounds. There is good agreement between experimental and theoretical data, and additional predicted structures under extreme conditions in various lanthanoid fluoride selenides/sulfides have been introduced. The substitution of selenium for sulfur within the LaFSe lattice can result in some unusual electronic properties, including changes in the size of the band gap, the character of the gap, and the electronic structure of the material.",
journal = "Crystal Growth & Design",
title = "Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe",
volume = "24",
number = "4",
pages = "1648-1657",
doi = "10.1021/acs.cgd.3c01291"
}

Zagorac, D., Buyer, C., Zagorac, J., Škundrić, T., Schön, C. J.,& Schleid, T.. (2024). Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe. in Crystal Growth & Design, 24(4), 1648-1657.
https://doi.org/10.1021/acs.cgd.3c01291

Zagorac D, Buyer C, Zagorac J, Škundrić T, Schön CJ, Schleid T. Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe. in Crystal Growth & Design. 2024;24(4):1648-1657.
doi:10.1021/acs.cgd.3c01291 .

Zagorac, Dejan, Buyer, Constantin, Zagorac, Jelena, Škundrić, Tamara, Schön, Christian J., Schleid, Thomas, "Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe" in Crystal Growth & Design, 24, no. 4 (2024):1648-1657,
https://doi.org/10.1021/acs.cgd.3c01291 . .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Matović, Branko
AU  - Zarubica, Aleksandra
AU  - Chudoba, Dorota
AU  - Zagorac, Dejan
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11733
AB  - Calcium carbonate and gypsum are very common and widespread minerals widely used in many fields. However, in order to investigate their behavior under extreme conditions of pressure and temperature, a data-mining ab initio approach has been performed. To analyze structural stability and explore different CaCO3 and gypsum phases in these extreme conditions, the most interesting modifications have been submitted to the DFT calculations. Local optimizations have been performed using the CRYSTAL17 solid-state-quantum-chemical program. Total energies of different gypsum phases are presented and it seems that among the calcite phases, the Calcite I (CaCO3 I) phase has the lowest calculated total energy using the three different functionals in agreement with experimental data. Each of the modified phases of these minerals has been discussed and presented in this study. Due to the very wide industrial and technological application of these natural minerals, further investigation could be of great importance, especially their performances in extreme environments.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions
VL  - 4
IS  - 1
SP  - 38
EP  - 51
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11733
ER  - 

@article{
author = "Škundrić, Tamara and Matović, Branko and Zarubica, Aleksandra and Chudoba, Dorota and Zagorac, Dejan",
year = "2023",
abstract = "Calcium carbonate and gypsum are very common and widespread minerals widely used in many fields. However, in order to investigate their behavior under extreme conditions of pressure and temperature, a data-mining ab initio approach has been performed. To analyze structural stability and explore different CaCO3 and gypsum phases in these extreme conditions, the most interesting modifications have been submitted to the DFT calculations. Local optimizations have been performed using the CRYSTAL17 solid-state-quantum-chemical program. Total energies of different gypsum phases are presented and it seems that among the calcite phases, the Calcite I (CaCO3 I) phase has the lowest calculated total energy using the three different functionals in agreement with experimental data. Each of the modified phases of these minerals has been discussed and presented in this study. Due to the very wide industrial and technological application of these natural minerals, further investigation could be of great importance, especially their performances in extreme environments.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions",
volume = "4",
number = "1",
pages = "38-51",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11733"
}

Škundrić, T., Matović, B., Zarubica, A., Chudoba, D.,& Zagorac, D.. (2023). Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions. in Journal of Innovative Materials in Extreme Conditions, 4(1), 38-51.
https://hdl.handle.net/21.15107/rcub_vinar_11733

Škundrić T, Matović B, Zarubica A, Chudoba D, Zagorac D. Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions. in Journal of Innovative Materials in Extreme Conditions. 2023;4(1):38-51.
https://hdl.handle.net/21.15107/rcub_vinar_11733 .

Škundrić, Tamara, Matović, Branko, Zarubica, Aleksandra, Chudoba, Dorota, Zagorac, Dejan, "Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions" in Journal of Innovative Materials in Extreme Conditions, 4, no. 1 (2023):38-51,
https://hdl.handle.net/21.15107/rcub_vinar_11733 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Schön, Johann Christian
AU  - Zarubica, Aleksandra
AU  - Fonović, Matej
AU  - Zagorac, Dejan
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11728
AB  - The Cr−Si−N system is of great interest for materials with advanced tribological and mechanical properties. So far, experimental data have been reported on Cr−Si−N coating, nanocrystalline phases, and thin films, together with theoretically predicted 1D and 2D hetero-structures, and 3D bulk Cr2SiN4 modifications. This study predicts possible bulk Cr−Si−N phases with the composition CrSi2N4. A multi-methodological approach has been employed to explore the system's energy landscape, where global optimization was combined with data mining and the Primitive Cell for Atom Exchange (PCAE) method. Local optimization of the structure candidates was performed on the DFT level using the GGA-PBE and the LDA-PZ approximation. The ten energetically most favorable structure candidates discovered in the CrSi2N4 chemical system mostly exhibited monoclinic symmetry but with a variety of structural features, from zeolite-like structures to polytypic behavior. Finally, the bulk modulus of these possible modifications was computed for a pressure range of up to 10 GPa.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Exploring the energy landscape and crystal structures of CrSi2N4
DO  - 10.1002/zaac.202300130
ER  - 

@article{
author = "Škundrić, Tamara and Schön, Johann Christian and Zarubica, Aleksandra and Fonović, Matej and Zagorac, Dejan",
year = "2023",
abstract = "The Cr−Si−N system is of great interest for materials with advanced tribological and mechanical properties. So far, experimental data have been reported on Cr−Si−N coating, nanocrystalline phases, and thin films, together with theoretically predicted 1D and 2D hetero-structures, and 3D bulk Cr2SiN4 modifications. This study predicts possible bulk Cr−Si−N phases with the composition CrSi2N4. A multi-methodological approach has been employed to explore the system's energy landscape, where global optimization was combined with data mining and the Primitive Cell for Atom Exchange (PCAE) method. Local optimization of the structure candidates was performed on the DFT level using the GGA-PBE and the LDA-PZ approximation. The ten energetically most favorable structure candidates discovered in the CrSi2N4 chemical system mostly exhibited monoclinic symmetry but with a variety of structural features, from zeolite-like structures to polytypic behavior. Finally, the bulk modulus of these possible modifications was computed for a pressure range of up to 10 GPa.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Exploring the energy landscape and crystal structures of CrSi2N4",
doi = "10.1002/zaac.202300130"
}

Škundrić, T., Schön, J. C., Zarubica, A., Fonović, M.,& Zagorac, D.. (2023). Exploring the energy landscape and crystal structures of CrSi2N4. in Zeitschrift für anorganische und allgemeine Chemie.
https://doi.org/10.1002/zaac.202300130

Škundrić T, Schön JC, Zarubica A, Fonović M, Zagorac D. Exploring the energy landscape and crystal structures of CrSi2N4. in Zeitschrift für anorganische und allgemeine Chemie. 2023;.
doi:10.1002/zaac.202300130 .

Škundrić, Tamara, Schön, Johann Christian, Zarubica, Aleksandra, Fonović, Matej, Zagorac, Dejan, "Exploring the energy landscape and crystal structures of CrSi2N4" in Zeitschrift für anorganische und allgemeine Chemie (2023),
https://doi.org/10.1002/zaac.202300130 . .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Petar
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12434
AB  - Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations
SP  - 60
EP  - 60
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12434
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Zarubica, Aleksandra and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Tatarko, Petar and Matović, Branko",
year = "2022",
abstract = "Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations",
pages = "60-60",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12434"
}

Škundrić, T., Zagorac, D., Zarubica, A., Zagorac, J., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434

Škundrić T, Zagorac D, Zarubica A, Zagorac J, Pejić M, Jovanović D, Tatarko P, Matović B. Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

Škundrić, Tamara, Zagorac, Dejan, Zarubica, Aleksandra, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Tatarko, Petar, Matović, Branko, "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):60-60,
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12435
AB  - Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions
SP  - 59
EP  - 59
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12435
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Schön, Johann Christian and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Matović, Branko",
year = "2022",
abstract = "Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions",
pages = "59-59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12435"
}

Škundrić, T., Zagorac, D., Schön, J. C., Zagorac, J., Pejić, M., Jovanović, D.,& Matović, B.. (2022). Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435

Škundrić T, Zagorac D, Schön JC, Zagorac J, Pejić M, Jovanović D, Matović B. Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

Škundrić, Tamara, Zagorac, Dejan, Schön, Johann Christian, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Matović, Branko, "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):59-59,
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11329
AB  - High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)
SP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11329
ER  - 

@conference{
author = "Zagorac, Dejan and Cvijović-Alagić, Ivana and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
abstract = "High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)",
pages = "43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11329"
}

Zagorac, D., Cvijović-Alagić, I., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 43.
https://hdl.handle.net/21.15107/rcub_vinar_11329

Zagorac D, Cvijović-Alagić I, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:43.
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

Zagorac, Dejan, Cvijović-Alagić, Ivana, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):43,
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

TY  - CONF
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11331
PB  - Belgrade : Institute for Multidisciplinary Research, University of Belgrade
C3  - Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
T1  - Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level
SP  - 80
EP  - 81
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11331
ER  - 

@conference{
author = "Cvijović-Alagić, Ivana and Zagorac, Dejan and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
publisher = "Belgrade : Institute for Multidisciplinary Research, University of Belgrade",
journal = "Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia",
title = "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level",
pages = "80-81",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11331"
}

Cvijović-Alagić, I., Zagorac, D., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
Belgrade : Institute for Multidisciplinary Research, University of Belgrade., 80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331

Cvijović-Alagić I, Zagorac D, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia. 2022;:80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

Cvijović-Alagić, Ivana, Zagorac, Dejan, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level" in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia (2022):80-81,
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10474
AB  - Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - DFT study of the Cr2SiN4 under extreme pressure conditions
VL  - 3
IS  - 1
SP  - 9
EP  - 18
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10474
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko",
year = "2022",
abstract = "Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT study of the Cr2SiN4 under extreme pressure conditions",
volume = "3",
number = "1",
pages = "9-18",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10474"
}

Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474

Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474 .

Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "DFT study of the Cr2SiN4 under extreme pressure conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):9-18,
https://hdl.handle.net/21.15107/rcub_vinar_10474 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10476
AB  - Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions
VL  - 3
IS  - 1
SP  - 30
EP  - 42
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10476
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko",
year = "2022",
abstract = "Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions",
volume = "3",
number = "1",
pages = "30-42",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10476"
}

Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 30-42.
https://hdl.handle.net/21.15107/rcub_vinar_10476

Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):30-42.
https://hdl.handle.net/21.15107/rcub_vinar_10476 .

Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):30-42,
https://hdl.handle.net/21.15107/rcub_vinar_10476 .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Pejić, Milan
AU  - Škundrić, Tamara
AU  - Matović, Branko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9969
AB  - Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions
VL  - 2
IS  - 2
SP  - 36
EP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9969
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Pejić, Milan and Škundrić, Tamara and Matović, Branko",
year = "2021",
abstract = "Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions",
volume = "2",
number = "2",
pages = "36-43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9969"
}

Zagorac, J. B., Zagorac, D., Jovanović, D., Pejić, M., Škundrić, T.,& Matović, B.. (2021). Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions, 2(2), 36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969

Zagorac JB, Zagorac D, Jovanović D, Pejić M, Škundrić T, Matović B. Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions. 2021;2(2):36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

Zagorac, Jelena B., Zagorac, Dejan, Jovanović, Dušica, Pejić, Milan, Škundrić, Tamara, Matović, Branko, "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions" in Journal of Innovative Materials in Extreme Conditions, 2, no. 2 (2021):36-43,
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Matović, Branko
AU  - Zarubica, Aleksandra R.
AU  - Zagorac, Jelena B.
AU  - Tatarko, Peter
AU  - Zagorac, Dejan
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10101
AB  - Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been calculated and analyzed.
T2  - Materials
T1  - Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level
VL  - 14
IS  - 24
SP  - 7887
DO  - 10.3390/ma14247887
ER  - 

@article{
author = "Škundrić, Tamara and Matović, Branko and Zarubica, Aleksandra R. and Zagorac, Jelena B. and Tatarko, Peter and Zagorac, Dejan",
year = "2021",
abstract = "Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been calculated and analyzed.",
journal = "Materials",
title = "Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level",
volume = "14",
number = "24",
pages = "7887",
doi = "10.3390/ma14247887"
}

Škundrić, T., Matović, B., Zarubica, A. R., Zagorac, J. B., Tatarko, P.,& Zagorac, D.. (2021). Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level. in Materials, 14(24), 7887.
https://doi.org/10.3390/ma14247887

Škundrić T, Matović B, Zarubica AR, Zagorac JB, Tatarko P, Zagorac D. Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level. in Materials. 2021;14(24):7887.
doi:10.3390/ma14247887 .

Škundrić, Tamara, Matović, Branko, Zarubica, Aleksandra R., Zagorac, Jelena B., Tatarko, Peter, Zagorac, Dejan, "Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level" in Materials, 14, no. 24 (2021):7887,
https://doi.org/10.3390/ma14247887 . .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Pejić, Milan
AU  - Matović, Branko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9899
AB  - A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.
T2  - Crystals
T1  - Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method
VL  - 11
IS  - 8
SP  - 891
DO  - 10.3390/cryst11080891
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Schön, Johann Christian and Pejić, Milan and Matović, Branko",
year = "2021",
abstract = "A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.",
journal = "Crystals",
title = "Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method",
volume = "11",
number = "8",
pages = "891",
doi = "10.3390/cryst11080891"
}

Škundrić, T., Zagorac, D., Schön, J. C., Pejić, M.,& Matović, B.. (2021). Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method. in Crystals, 11(8), 891.
https://doi.org/10.3390/cryst11080891

Škundrić T, Zagorac D, Schön JC, Pejić M, Matović B. Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method. in Crystals. 2021;11(8):891.
doi:10.3390/cryst11080891 .

Škundrić, Tamara, Zagorac, Dejan, Schön, Johann Christian, Pejić, Milan, Matović, Branko, "Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method" in Crystals, 11, no. 8 (2021):891,
https://doi.org/10.3390/cryst11080891 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Matović, Branko
AU  - Škundrić, Tamara
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, Tamara and Zagorac, Dejan",
year = "2020",
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. in 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. in Journal of Phase Equilibria and Diffusion. 2020;41(4):538-549.
doi:10.1007/s11669-020-00823-3 .

Zagorac, Jelena B., Schön, Johann Christian, Matović, Branko, Škundrić, Tamara, Zagorac, Dejan, "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining" in Journal of Phase Equilibria and Diffusion, 41, no. 4 (2020):538-549,
https://doi.org/10.1007/s11669-020-00823-3 . .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena
AU  - Škundrić, Tamara
AU  - Jovanović, Dušica
AU  - Čebela, Maria
AU  - Jordanov, Dragana
AU  - Rosić, Milena
AU  - Matović, Branko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11502
AB  - Zinc oxide (ZnO) is one of the most extensively investigated compounds in computational and experimental materials science, but in nature it only rarely occurs in pure form, as the mineral zincite. In contrast, zinc sulfide (ZnS) is very common and the main source of zinc found in nature, where it mainly appears as the mineral sphalerite. Both compounds have a large number of desirable properties for industrial applications, where they are successfully employed in electronics (e.g. LED, LCD, etc.), batteries and in optical materials, as well as additives to various materials, closely related to the structure–property relationships. As ZnS is the most common natural form of zinc, whereas ZnO is rarely found, it is not surprising that ZnO/ZnS solid solutions have not been found in nature. Recently, studies of ZnO/ZnS heterostructures and heterojunctions with various morphologies have been reported usually presenting improved physical and chemical properties for biosensors, electronics, magnetism, optics, catalysis, mechanics and electrochemistry. The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. First-principles calculations have been performed using Density Functional Theory (DFT), Local Density Approximation (LDA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. A multitude of possible stable polytypes for ZnO/ZnS compounds have been discovered creating new possibilities for synthesis of new materials with improved physical and chemical properties.
PB  - University of Belgrade : Institute for Multidisciplinary Research
C3  - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
T1  - First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures
SP  - 59
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11502
ER  - 

@conference{
author = "Zagorac, Dejan and Zagorac, Jelena and Škundrić, Tamara and Jovanović, Dušica and Čebela, Maria and Jordanov, Dragana and Rosić, Milena and Matović, Branko",
year = "2019",
abstract = "Zinc oxide (ZnO) is one of the most extensively investigated compounds in computational and experimental materials science, but in nature it only rarely occurs in pure form, as the mineral zincite. In contrast, zinc sulfide (ZnS) is very common and the main source of zinc found in nature, where it mainly appears as the mineral sphalerite. Both compounds have a large number of desirable properties for industrial applications, where they are successfully employed in electronics (e.g. LED, LCD, etc.), batteries and in optical materials, as well as additives to various materials, closely related to the structure–property relationships. As ZnS is the most common natural form of zinc, whereas ZnO is rarely found, it is not surprising that ZnO/ZnS solid solutions have not been found in nature. Recently, studies of ZnO/ZnS heterostructures and heterojunctions with various morphologies have been reported usually presenting improved physical and chemical properties for biosensors, electronics, magnetism, optics, catalysis, mechanics and electrochemistry. The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. First-principles calculations have been performed using Density Functional Theory (DFT), Local Density Approximation (LDA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. A multitude of possible stable polytypes for ZnO/ZnS compounds have been discovered creating new possibilities for synthesis of new materials with improved physical and chemical properties.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures",
pages = "59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11502"
}

Zagorac, D., Zagorac, J., Škundrić, T., Jovanović, D., Čebela, M., Jordanov, D., Rosić, M.,& Matović, B.. (2019). First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade
University of Belgrade : Institute for Multidisciplinary Research., 59.
https://hdl.handle.net/21.15107/rcub_vinar_11502

Zagorac D, Zagorac J, Škundrić T, Jovanović D, Čebela M, Jordanov D, Rosić M, Matović B. First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:59.
https://hdl.handle.net/21.15107/rcub_vinar_11502 .

Zagorac, Dejan, Zagorac, Jelena, Škundrić, Tamara, Jovanović, Dušica, Čebela, Maria, Jordanov, Dragana, Rosić, Milena, Matović, Branko, "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):59,
https://hdl.handle.net/21.15107/rcub_vinar_11502 .