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.
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