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.
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