Ab Initio Theoretical Study of DyScO3 at High Pressure

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