Computational Discovery of New Feasible Crystal Structures in Ce<sub>3</sub>O<sub>3</sub>N

Computational Discovery of New Feasible Crystal Structures in Ce<sub>3</sub>O<sub>3</sub>N

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 Ce<sub>3</sub>O<sub>3</sub>N compound, combining global search (GS) and data mining (DM) methods. Employing em...

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Bibliographic Details
Main Authors: Jelena Zagorac, Johann Christian Schön, Branko Matović, Milan Pejić, Marija Prekajski Đorđević, Dejan Zagorac
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Crystals
Subjects:
oxynitrides
global optimization
data mining
<i>ab initio</i>
Online Access:https://www.mdpi.com/2073-4352/13/5/774

Internet

https://www.mdpi.com/2073-4352/13/5/774

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