Structural and Thermodynamic Properties of Wurtzitic Boron Nitridefrom First-Principle Calculations

Abstract

Using ab initio plane-wave pseudopotential densityfunctional theory method, we have studied the structural and thermodynamicproperties of the wurtzite boron nitride (w-BN). Through the quasi-harmonicDebye model, in which the phononic effects are considered, the dependenciesof the normalized lattice parameters a/a0 and c/c0, the axial ratioc/a, and the normalized primitive cell volume V/V0 on pressure Pand temperature T are investigated. Furthermore, the Debye temperatureΘ, the variation of thermal expansion α, as well as the heatcapacity CV as functions of P and T are studied systematically.