First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)

Abstract

First principles study of structural, elastic properties and anisotropy e ect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lame constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.