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.

• Periodical: Applied Mechanics and Materials (Volume 331)
• Pages: 563-566
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.331.563
• Online since: July 2013
• Authors: Xiao Cui Yang, Fang Liu, Xiang Yi Luo, Hong Yu Lin, Jun Ping Xiao
• Keywords: Electronic Structure, First-Principles Calculations, High-Pressure, Structure Transition

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