Ab Initio Theoretical Study of DyScO3 at High Pressure

Abstract

DyScO3 is a member of a family of compounds (the rare-earth scandates) with exceptional properties and prospective applications in key technological areas. In this paper, we study theoretically the behavior of DyScO3 perovskite under pressures up to about 65 GPa, including its structural and vibrational properties (with an analysis of the Raman and infrared activity), elastic response, and stability. We have worked within the ab initio framework of the density functional theory, using projector-augmented wave potentials and a generalized gradient approximation form to the exchange-correlation functional, including dispersive corrections. We compare our results with existing theoretical and experimental published data and extend the range of previous studies. We also propose a candidate high-pressure phase for this material.