Electronic structure and thermodynamic properties of LiBC under high pressure

This paper investigates the electronic structure and thermodynamicproperties of LiBC in the hexagonal structure by using thegeneralized gradient approximation (GGA) and local densityapproximation correction scheme in the frame of density functionaltheory. The geometric structure of LiBC under zero pressure, and thedependences of the normalized lattice parameters $a/a_{0}$ and$c/c_{0}$, the ratio $c/a$, the normalized primitive volume$V/V_{0}$ on pressure are given. The thermodynamic quantity(including the heat capacity $C_{V}$, Debye temperature $Th _{rmD}$, thermal expansion $alpha $ and Gr"{u}neisen parametertextit{$gamma $}) dependences on temperature and pressure areobtained through the GGA method and the quasi-harmonic Debye model.The band structures and density of state of LiBC under differentpressures have also been analysed.