cm5b02026_si_001.zip (14.88 kB)
Prediction of Stable Nitride Perovskites
dataset
posted on 2015-09-08, 00:00 authored by Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A. L. MarquesPerovskites are one of the most studied
classes of materials, with
a variety of applications in diverse fields of science and technology.
Their basic composition is ABX3, where X is a nonmetal
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 form ABN3 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 predicted to
have distorted perovskite structures in their ground state. In particular,
LaWN3 is a semiconductor and displays a large ferroelectric
polarization. The addition of nitride compounds to the perovskite
family poses numerous questions related to the chemistry of this interesting
family of materials.