Optical, elastic and thermal properties of ZB-AlN semiconductor from first-principle calculations

Abstract

The optical, elastic and thermal properties of zincblende aluminium nitride have been studied. The refractive index, absorption coefficient, reflectivity, dielectric constant, extinction coefficient, and energy-loss spectrum have been calculated using the pseudo-potential method under density functional theory at different pressures. The heat capacity, Debye temperature and phonon frequencies have been calculated using CASTEP code at 0 GPa. The elastic stiffness constants, bulk modulus, Young’s modulus, shear modulus and pressure derivatives of elastic constants have also been calculated. The calculated results are compared with the available experimental and theoretical data. Reasonably good agreement has been found between them.