Computational Discovery of New Feasible Crystal Structures in Ce3O3N

Zagorac, Jelena; Schön, Johann Christian; Matović, Branko; Pejić, Milan; Prekajski Đorđević, Marija; Zagorac, Dejan

doi:10.3390/cryst13050774

Open AccessArticle

Computational Discovery of New Feasible Crystal Structures in Ce₃O₃N

by

Jelena Zagorac

^1,2,*,

Johann Christian Schön

³,

Branko Matović

^1,2,

Milan Pejić

^1,2,

Marija Prekajski Đorđević

^1,2 and

Dejan Zagorac

^1,2

¹

Institute of Nuclear Sciences Vinča, Materials Science Laboratory, Belgrade University, 11000 Belgrade, Serbia

²

Center for Synthesis, Processing and Characterization of Materials for Application in the Extreme Conditions-CextremeLab, 11000 Belgrade, Serbia

³

Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany

^*

Author to whom correspondence should be addressed.

Crystals 2023, 13(5), 774; https://doi.org/10.3390/cryst13050774

Submission received: 3 April 2023 / Revised: 25 April 2023 / Accepted: 4 May 2023 / Published: 6 May 2023

(This article belongs to the Special Issue Artificial Intelligence for Crystal Growth and Characterization (2nd Edition))

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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.

Keywords: oxynitrides; global optimization; data mining; ab initio

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MDPI and ACS Style

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

AMA Style

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

Chicago/Turabian Style

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

APA Style

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

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Computational Discovery of New Feasible Crystal Structures in Ce₃O₃N

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