Theoretical investigation of the electronic structure, optical, elastic, hardness and thermodynamics properties of jadeite

Abstract

A detailed theoretical study of the electronic structure, optical, elastic and thermodynamics properties of jadeite have been performed by means of the first principles based on the state-of-the-art of density functional theory within the generalized gradient approximation. The optimized lattice constants and the atomic positions are in good agreement with experimental data. The total density of states and partial density of states of jadeite have been discussed. The energy gap has been calculated along the Γ direction found to be 5.338eV, which shows that jadeite has wide direct band gap. The optical properties, such as the dielectric function, refractive index, extinction coefficient, reflectivity coefficient, loss function and absorption coefficient for [100] and [001] directions have been described for the first time in the energy range 0–40eV. The elastic constants, bulk modulus, Young׳s modulus, anisotropic factor and Poisson׳s ratio have been calculated. Furthermore, the Vickers hardness and Debye temperature of jadeite have been predicted. The calculated values of all above parameters are compared with the available experimental values.