First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2

Abstract

The first-principles calculations of structural, elastic and electronic properties of NdTe2 (C38) and TlNdTe2 (L21) compounds are investigated using the methods of density functional theory within the generalized gradient approximation (GGA) based on exchange-correlation energy optimization. We have calculated the lattice constants, bulk modulus and its pressure derivative agrees with the available experimental data. We have investigated the elastic properties to obtain further information. Second-order elastic constants, Zener anisotropy factor, Poisson’s ratio, Young’s modulus, isotropic shear modulus, B/G ratios and Kleinman parameter are calculated in this study. Electronic band structures are investigated using the total and partial density of states, charge distribution and electronic localization function.