First-Principles Calculations of Electronic and Structural Properties of LaN under High Pressure

Abstract

An investigation on the electronic structures and structural stability of LaN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT). At elevated pressures LaN is predicted to undergo a structural phase transition from NaCl-type to CsCl-type structure. The predicted transition pressure is 65 GPa. The result of elastic constants indicates that the NaCl-type structure is mechanically a stable structure and the CsCl-type strcture is not mechanically a stable one. The calculated band structure of LaN is semimetallic.the conduction and valence bands.