First-principles investigations on physical properties of NdN under high pressure

Abstract

An investigation of electronic, structural and optical properties of NdN under ambient and high pressures has been conducted using first-principles calculations based on density functional theory (DFT). NdN is predicted to undergo a phase transition from NaCl-type structure (B1) to CsCl-type structure (B2) under high pressure. The predicted transition pressure is 52.7GPa. The pressure effect on the optical properties is discussed. And the elastic constants as a function of pressure are presented for the first time.