Prediction of polar ordered oxynitride perovskites

TL;DR

This paper employs a materials by design approach to predict ordered oxynitride perovskites with exceptional piezoelectric and nonlinear optical properties, highlighting YSiO2N and YGeO2N as promising materials.

Contribution

It introduces a novel class of ordered oxynitride perovskites with predicted large polarizations and nonlinear optical responses, expanding the materials design landscape.

Findings

YSiO2N and YGeO2N have large nonlinear optical responses.

Predicted large polarizations in ordered oxynitride perovskites.

Identification of new piezoelectric materials with potential applications.

Abstract

Using a materials by design approach, the authors find a class of ordered oxynitride piezoelectrics with perovskite structure. They predict that ordered YSiO2N and YGeO2N are characterized by large nonlinear optic responses and by some of the largest polarizations known to date.