1. Prediction of Stable Nitride Perovskites.
- Author
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Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, and Miguel A. L. Marques
- Subjects
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NITRIDES , *PEROVSKITE , *THERMODYNAMICS , *CRYSTALLIZATION , *MONOCLINIC crystal system , *GROUND state (Quantum mechanics) - Abstract
Perovskites are one of the most studiedclasses of materials, witha variety of applications in diverse fields of science and technology.Their basic composition is ABX3, where X is a nonmetalnormally from the VIA or VIIA group. In this article we investigatethe possibility of the existence of perovskites with X= N. Our approach is based on a combination of high-throughput techniquesand global structural prediction methods. We find 21 new compositionsof the form ABN3that are thermodynamically stable (consideringall possible decomposition channels) and that have therefore excellentchances of being experimentally accessible. Most of these materialscrystallize in monoclinic phases, but three compounds, namely, LaReN3, LaWN3, and YReN3, are predicted tohave distorted perovskite structures in their ground state. In particular,LaWN3is a semiconductor and displays a large ferroelectricpolarization. The addition of nitride compounds to the perovskitefamily poses numerous questions related to the chemistry of this interestingfamily of materials. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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