材料期刊网

This paper investigates the electronic structure and thermodynamic proper-ties of LiBC in the hexagonal structure by using the generalized gradient approximation (GGA) and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure, and the dependences 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 Theta(D), thermal expansion alpha and Gruneisen parameter gamma) dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of UBC under different pressures have also been analysed.