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  - 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 .