Prediction of polar ordered oxynitride perovskites

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.

arXiv comment11 pages, 3 tables, 3 figures

References in corpus (5)

• Phonons and related properties of extended systems from density-functional perturbation theory
• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO${}_3$
• Tailoring ferromagnetic chalcopyrites
• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys

Cited by in corpus (3)

• Anion order and spontaneous polarization in LaTiO\textsubscript{2}N oxynitride thin films
• Prediction of an Extended Ferroelectric Clathrate
• Synthesis of Polar Ordered Oxynitride Perovskite