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

• NdN was predicted to undergo a phase transition from B1 to B2 structure at 52.7 GPa.
• The electronic structure of NdN was determined to be half-metallic.
• The pressure effect on the optical properties is discussed.
• The elastic constants as a function of pressure are presented for the first time.

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 52.7 GPa. The pressure effect on the optical properties is discussed. And the elastic constants as a function of pressure are presented for the first time.