Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations

Using ab initio plane-wave pseudopotential density functional theory method, we have studied thestructural 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/a(0) and c/c(0), the axial ratio c/a, and the normalized primitive cell volume V/V-0 on pressure P and temperature T are investigated. Furthermore, the Debye temperature circle minus, the variation of thermal expansion alpha, as well as the heat capacity C-V as functions of P and T are studied systematically.