Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures

Abstract

The electronic, elastic and dynamic properties of LiMgN under pressures have been studied using the plane wave pseudopotential method based on density functional theory within the local density approximation (LDA). The calculated lattice constants, bulk modulus and band gap values of the α phase LiMgN at normal conditions are in good agreement with the available experimental and theoretical results. Our GW corrected band gap values 3.190eV (Γ–Γ) and 3.033eV (Γ–X) are closer to the experimental data 3.20eV. The variations of the band gap values, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, microhardness, Debye temperature and melting temperature with pressure for the α phase LiMgN are presented. The calculated phonon dispersion curves and the thermal properties entropy S and heat capacity CV have also been obtained.