Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1516027 | Journal of Physics and Chemistry of Solids | 2013 | 5 Pages |
•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.