摘要
Using ab initio plane-wave pseudopotential density functional theory method, we have studied the structural and thermodynamic properties of the wurtzite boron nitride （w-BN）. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependencies of the normalized lattice parameters a/ao and c/co, the axial ratio c/a, and the normalized primitive cell volume V/Vo on pressure P and temperature T are investigated. Furthermore, the Debye temperature θ, the variation of thermal expansion α, as well as the heat capacity Cv as functions of P and T are studied systematically.
基金
The project supported by National Natural Science Foundation of China under Grant No. 10576020
