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  - 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  - Schön, Johann Christian
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9943
AB  - Traditionally, energy landscape studies of chemical systems deal with an isolated system with no interaction with the environment except possibly non-zero pressure and temperature. This changes drastically, if we consider materials under extreme conditions, since now the interaction with the environment plays a central role. In this work, we present extensions and generalizations of the energy landscape paradigm to chemical systems that strongly interact with their environments. The focus is on the general concepts involved, where we discuss the way to incorporate general external fields, e.g., mechanical stresses, electric and magnetic fields, and fluxes, e.g., electric and thermal currents, and analyze the issue of time-dependent energy landscapes. Finally, possible applications of energy landscape concepts in a variety of chemical and physical systems in strong contact with the environment are discussed, and first examples of landscape studies of materials under extreme conditions are given.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Energy Landscape Concepts for Chemical Systems under Extreme Conditions
VL  - 2
IS  - 1
SP  - 5
EP  - 57
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9943
ER  - 

@article{
author = "Schön, Johann Christian",
year = "2021",
abstract = "Traditionally, energy landscape studies of chemical systems deal with an isolated system with no interaction with the environment except possibly non-zero pressure and temperature. This changes drastically, if we consider materials under extreme conditions, since now the interaction with the environment plays a central role. In this work, we present extensions and generalizations of the energy landscape paradigm to chemical systems that strongly interact with their environments. The focus is on the general concepts involved, where we discuss the way to incorporate general external fields, e.g., mechanical stresses, electric and magnetic fields, and fluxes, e.g., electric and thermal currents, and analyze the issue of time-dependent energy landscapes. Finally, possible applications of energy landscape concepts in a variety of chemical and physical systems in strong contact with the environment are discussed, and first examples of landscape studies of materials under extreme conditions are given.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Energy Landscape Concepts for Chemical Systems under Extreme Conditions",
volume = "2",
number = "1",
pages = "5-57",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9943"
}

Schön, J. C.. (2021). Energy Landscape Concepts for Chemical Systems under Extreme Conditions. in Journal of Innovative Materials in Extreme Conditions, 2(1), 5-57.
https://hdl.handle.net/21.15107/rcub_vinar_9943

Schön JC. Energy Landscape Concepts for Chemical Systems under Extreme Conditions. in Journal of Innovative Materials in Extreme Conditions. 2021;2(1):5-57.
https://hdl.handle.net/21.15107/rcub_vinar_9943 .

Schön, Johann Christian, "Energy Landscape Concepts for Chemical Systems under Extreme Conditions" in Journal of Innovative Materials in Extreme Conditions, 2, no. 1 (2021):5-57,
https://hdl.handle.net/21.15107/rcub_vinar_9943 .

TY  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Milovanović, Branislav
AU  - Zagorac, Jelena B.
PY  - 2020
UR  - https://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 fur Naturforschung. Section B: Journal of Chemical Sciences
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",
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 fur Naturforschung. Section B: Journal of Chemical Sciences",
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. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 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. in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences. 2020;75(1-2):125-128.
doi:10.1515/znb-2019-0164 .

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" in Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 75, no. 1-2 (2020):125-128,
https://doi.org/10.1515/znb-2019-0164 . .

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  - JOUR
AU  - Zagorac, Dejan
AU  - Wales, David J.
AU  - Schön, Johann Christian
AU  - Prasad, Dasari L. V. K.
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9927
AB  - This article summarizes the presentations delivered at the Energy Landscapes Conference held in Belgrade, Serbia, from 26 to 30 August 2019. The focus of the conference was on the present state of the art in theoretical energy landscape approaches, and their applications in the fields of chemistry, physics, biology, and materials science in general. The presentations were organized around some of the hot topics, such as applications from spectroscopy to the solid-state, folding and misfolding of proteins, DNA and RNA, multiscale modeling, materials under extreme pressure/temperature conditions, designing landscapes for self-assembly and multifunctional systems, landscapes for machine learning, atomic, molecular, colloidal and nanoalloy clusters.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Energy Landscapes 2019
VL  - 1
IS  - 1
SP  - 2
EP  - 6
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9927
ER  - 

@article{
author = "Zagorac, Dejan and Wales, David J. and Schön, Johann Christian and Prasad, Dasari L. V. K.",
year = "2020",
abstract = "This article summarizes the presentations delivered at the Energy Landscapes Conference held in Belgrade, Serbia, from 26 to 30 August 2019. The focus of the conference was on the present state of the art in theoretical energy landscape approaches, and their applications in the fields of chemistry, physics, biology, and materials science in general. The presentations were organized around some of the hot topics, such as applications from spectroscopy to the solid-state, folding and misfolding of proteins, DNA and RNA, multiscale modeling, materials under extreme pressure/temperature conditions, designing landscapes for self-assembly and multifunctional systems, landscapes for machine learning, atomic, molecular, colloidal and nanoalloy clusters.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Energy Landscapes 2019",
volume = "1",
number = "1",
pages = "2-6",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9927"
}

Zagorac, D., Wales, D. J., Schön, J. C.,& Prasad, D. L. V. K.. (2020). Energy Landscapes 2019. in Journal of Innovative Materials in Extreme Conditions, 1(1), 2-6.
https://hdl.handle.net/21.15107/rcub_vinar_9927

Zagorac D, Wales DJ, Schön JC, Prasad DLVK. Energy Landscapes 2019. in Journal of Innovative Materials in Extreme Conditions. 2020;1(1):2-6.
https://hdl.handle.net/21.15107/rcub_vinar_9927 .

Zagorac, Dejan, Wales, David J., Schön, Johann Christian, Prasad, Dasari L. V. K., "Energy Landscapes 2019" in Journal of Innovative Materials in Extreme Conditions, 1, no. 1 (2020):2-6,
https://hdl.handle.net/21.15107/rcub_vinar_9927 .

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  - https://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",
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. in 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. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2018;74(6):628-642.
doi:10.1107/S2052520618014099 .

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" in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 74, no. 6 (2018):628-642,
https://doi.org/10.1107/S2052520618014099 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Rosić, Milena
AU  - Schon, J. C.
AU  - Matović, Branko
PY  - 2017
UR  - https://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",
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. in 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. in CrystEngComm. 2017;19(35):5259-5268.
doi:10.1039/c7ce01039g .

Zagorac, Jelena B., Zagorac, Dejan, Rosić, Milena, Schon, J. C., Matović, Branko, "Structure prediction of aluminum nitride combining data mining and quantum mechanics" in CrystEngComm, 19, no. 35 (2017):5259-5268,
https://doi.org/10.1039/c7ce01039g . .