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Prediction of Stable Nitride Perovskites

Authors: R. Sarmiento-Pérez, T.F.T. Cerqueira, Sabine Körbel, Silvana Botti, and M.A.L. Marques

Ref.: Chem. Mater. 27, 5957-5963 (2015)

Abstract: Perovskites are one of the most studied classes of materials, with applications in diverse fields of science and technology. Their basic composition is ABX₃ , where X is a non-metal normally from the VIA or VIIA group. In this Article we investigate the possibility of the existence of perovskites with X=N. Our approach is based on a combination of high-throughput techniques and global structural prediction methods. We find 21 new compositions of the ABN₃ form that are thermodynamically stable (considering all possible decomposition channels) and that have therefore excellent chances of being experimentally accessible. Most of these materials crystallize in monoclinic phases, but three compounds, namely LaReN₃ , LaWN₃ and YReN₃ are likely to have distorted perovskite structures in the ground state. We believe that the addition of nitride phases to the perovskite family poses numerous questions related to the chemistry of this interesting family of compounds.

This Article was chosen to integrate the ACS virtual issue Materials Genomics.

Citations: 90 (Google scholar)

DOI: 10.1021/acs.chemmater.5b02026

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Bibtex:

@article{Sarmiento_P_rez_2015,
	doi = {10.1021/acs.chemmater.5b02026},
	url = {https://doi.org/10.1021%2Facs.chemmater.5b02026},
	year = 2015,
	month = {aug},
	publisher = {American Chemical Society ({ACS})},
	volume = {27},
	number = {17},
	pages = {5957--5963},
	author = {Rafael Sarmiento-P{\'{e}}rez and Tiago F. T. Cerqueira and Sabine Körbel and Silvana Botti and Miguel A. L. Marques},
	title = {Prediction of Stable Nitride Perovskites},
	journal = {Chemistry of Materials}
}