TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Matović, Branko
AU  - Pejić, Milan
AU  - Prekajski-Đorđević, Marija D.
AU  - Zagorac, Dejan
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11073
AB  - Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.
T2  - Crystals
T1  - Computational Discovery of New Feasible Crystal Structures in Ce3O3N
VL  - 13
IS  - 5
SP  - 774
DO  - 10.3390/cryst13050774
ER  - 

@article{
author = "Zagorac, Jelena B. and Schön, Johann Christian and Matović, Branko and Pejić, Milan and Prekajski-Đorđević, Marija D. and Zagorac, Dejan",
year = "2023",
abstract = "Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.",
journal = "Crystals",
title = "Computational Discovery of New Feasible Crystal Structures in Ce3O3N",
volume = "13",
number = "5",
pages = "774",
doi = "10.3390/cryst13050774"
}

Zagorac, J. B., Schön, J. C., Matović, B., Pejić, M., Prekajski-Đorđević, M. D.,& Zagorac, D.. (2023). Computational Discovery of New Feasible Crystal Structures in Ce3O3N. in Crystals, 13(5), 774.
https://doi.org/10.3390/cryst13050774

Zagorac JB, Schön JC, Matović B, Pejić M, Prekajski-Đorđević MD, Zagorac D. Computational Discovery of New Feasible Crystal Structures in Ce3O3N. in Crystals. 2023;13(5):774.
doi:10.3390/cryst13050774 .

Zagorac, Jelena B., Schön, Johann Christian, Matović, Branko, Pejić, Milan, Prekajski-Đorđević, Marija D., Zagorac, Dejan, "Computational Discovery of New Feasible Crystal Structures in Ce3O3N" in Crystals, 13, no. 5 (2023):774,
https://doi.org/10.3390/cryst13050774 . .

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 . .