TY  - CONF
AU  - Zagorac, Jelena
AU  - Fonović, Matej
AU  - Đukić, Miloš B.
AU  - Butulija, Svetlana
AU  - Prikhna, Tatiana
AU  - Zagorac, Dejan
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12918
AB  - In the last few decades, aluminum nitride (AlN) and boron nitride (BN) have become a point of interest to many researchers and scholars from different disciplines around the world. Due to its attractive properties, AlN has been successfully used in various applications, starting from advanced ceramics materials, additive for grain size control in micro-alloyed steels, through optoelectronics and microelectronics, and finally to semiconductors. On the other hand, BN has broad applications in various fields, such as 2D material, lubricant material, superhard and semiconductor material as well as many others. This study focuses on the mixed AlN/BN compounds, in particular, boron-rich AlN and aluminum-rich BN systems, thus having the entire range of AlN/BN compositions. The special focus was on structural properties investigated using the hybrid B3LYP method. Important structural properties were investigated to offer novel technological and industrial applications of mixed AlN/BN materials.
C3  - Procedia Structural Integrity
T1  - Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations
VL  - 54
SP  - 453
EP  - 459
DO  - 10.1016/j.prostr.2024.01.106
ER  - 

@conference{
author = "Zagorac, Jelena and Fonović, Matej and Đukić, Miloš B. and Butulija, Svetlana and Prikhna, Tatiana and Zagorac, Dejan",
year = "2024",
abstract = "In the last few decades, aluminum nitride (AlN) and boron nitride (BN) have become a point of interest to many researchers and scholars from different disciplines around the world. Due to its attractive properties, AlN has been successfully used in various applications, starting from advanced ceramics materials, additive for grain size control in micro-alloyed steels, through optoelectronics and microelectronics, and finally to semiconductors. On the other hand, BN has broad applications in various fields, such as 2D material, lubricant material, superhard and semiconductor material as well as many others. This study focuses on the mixed AlN/BN compounds, in particular, boron-rich AlN and aluminum-rich BN systems, thus having the entire range of AlN/BN compositions. The special focus was on structural properties investigated using the hybrid B3LYP method. Important structural properties were investigated to offer novel technological and industrial applications of mixed AlN/BN materials.",
journal = "Procedia Structural Integrity",
title = "Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations",
volume = "54",
pages = "453-459",
doi = "10.1016/j.prostr.2024.01.106"
}

Zagorac, J., Fonović, M., Đukić, M. B., Butulija, S., Prikhna, T.,& Zagorac, D.. (2024). Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations. in Procedia Structural Integrity, 54, 453-459.
https://doi.org/10.1016/j.prostr.2024.01.106

Zagorac J, Fonović M, Đukić MB, Butulija S, Prikhna T, Zagorac D. Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations. in Procedia Structural Integrity. 2024;54:453-459.
doi:10.1016/j.prostr.2024.01.106 .

Zagorac, Jelena, Fonović, Matej, Đukić, Miloš B., Butulija, Svetlana, Prikhna, Tatiana, Zagorac, Dejan, "Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations" in Procedia Structural Integrity, 54 (2024):453-459,
https://doi.org/10.1016/j.prostr.2024.01.106 . .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Prikhna, Tatiana
AU  - Matović, Branko
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10399
AB  - Aluminum nitride (AlN) and boron nitride (BN) are well-known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron-rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h-BN, wurtzite, sphalerite, and rock salt. First-principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron-rich AlN electroceramic materials.
T2  - International Journal of Applied Ceramic Technology
T1  - Novel boron-rich aluminum nitride advanced ceramic materials
VL  - 20
IS  - 1
SP  - 174
EP  - 189
DO  - 10.1111/ijac.14152
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Prikhna, Tatiana and Matović, Branko",
year = "2023",
abstract = "Aluminum nitride (AlN) and boron nitride (BN) are well-known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron-rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h-BN, wurtzite, sphalerite, and rock salt. First-principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron-rich AlN electroceramic materials.",
journal = "International Journal of Applied Ceramic Technology",
title = "Novel boron-rich aluminum nitride advanced ceramic materials",
volume = "20",
number = "1",
pages = "174-189",
doi = "10.1111/ijac.14152"
}

Zagorac, D., Zagorac, J. B., Fonović, M., Prikhna, T.,& Matović, B.. (2023). Novel boron-rich aluminum nitride advanced ceramic materials. in International Journal of Applied Ceramic Technology, 20(1), 174-189.
https://doi.org/10.1111/ijac.14152

Zagorac D, Zagorac JB, Fonović M, Prikhna T, Matović B. Novel boron-rich aluminum nitride advanced ceramic materials. in International Journal of Applied Ceramic Technology. 2023;20(1):174-189.
doi:10.1111/ijac.14152 .

Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Prikhna, Tatiana, Matović, Branko, "Novel boron-rich aluminum nitride advanced ceramic materials" in International Journal of Applied Ceramic Technology, 20, no. 1 (2023):174-189,
https://doi.org/10.1111/ijac.14152 . .

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  - JOUR
AU  - Jovanović, Dušica
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Fonović, Matej
AU  - Zagorac, Jelena B.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11732
AB  - Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments
VL  - 4
IS  - 1
SP  - 30
EP  - 37
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11732
ER  - 

@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Zarubica, Aleksandra and Fonović, Matej and Zagorac, Jelena B.",
year = "2023",
abstract = "Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments",
volume = "4",
number = "1",
pages = "30-37",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11732"
}

Jovanović, D., Zagorac, D., Zarubica, A., Fonović, M.,& Zagorac, J. B.. (2023). DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions, 4(1), 30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732

Jovanović D, Zagorac D, Zarubica A, Fonović M, Zagorac JB. DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions. 2023;4(1):30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732 .

Jovanović, Dušica, Zagorac, Dejan, Zarubica, Aleksandra, Fonović, Matej, Zagorac, Jelena B., "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments" in Journal of Innovative Materials in Extreme Conditions, 4, no. 1 (2023):30-37,
https://hdl.handle.net/21.15107/rcub_vinar_11732 .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Pejić, Milan
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10455
AB  - Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach
VL  - 648
IS  - 23
SP  - e202200198
DO  - 10.1002/zaac.202200198
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Pejić, Milan and Schön, Johann Christian",
year = "2022",
abstract = "Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach",
volume = "648",
number = "23",
pages = "e202200198",
doi = "10.1002/zaac.202200198"
}

Zagorac, D., Zagorac, J. B., Fonović, M., Pejić, M.,& Schön, J. C.. (2022). Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie, 648(23), e202200198.
https://doi.org/10.1002/zaac.202200198

Zagorac D, Zagorac JB, Fonović M, Pejić M, Schön JC. Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(23):e202200198.
doi:10.1002/zaac.202200198 .

Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Pejić, Milan, Schön, Johann Christian, "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 23 (2022):e202200198,
https://doi.org/10.1002/zaac.202200198 . .

TY  - JOUR
AU  - Fonović, Matej
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Schön, Christian J.
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10475
AB  - Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds
VL  - 3
IS  - 1
SP  - 19
EP  - 29
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10475
ER  - 

@article{
author = "Fonović, Matej and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Schön, Christian J.",
year = "2022",
abstract = "Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds",
volume = "3",
number = "1",
pages = "19-29",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10475"
}

Fonović, M., Zagorac, D., Pejić, M., Zagorac, J. B.,& Schön, C. J.. (2022). Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions, 3(1), 19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475

Fonović M, Zagorac D, Pejić M, Zagorac JB, Schön CJ. Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475 .

Fonović, Matej, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Schön, Christian J., "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):19-29,
https://hdl.handle.net/21.15107/rcub_vinar_10475 .