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.
Keywords:
ab initio / data mining / global optimization / oxynitrides
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 . .
