Structural, electronic and elastic properties of the new ternary alkali metal chalcogenides KLiX (X = S, Se and Te)

Abstract

The structural, electronic and elastic properties of the tetragonal alkali metal chalcogenides KLiX [X: S, Se and Te] have been investigated using the full-potential (linearized) augmented plane wave plus local orbitals method. The exchange–correlation potential is treated within the generalized gradient approximation of Wu and Cohen. Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for the electronic properties. The calculated structural parameters are in excellent agreement with the experimental data. The elastic constants Cij are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young’s modulus, Poisson’s ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Brittleness behavior of these compounds is interpreted via the calculated elastic constants Cij. Calculated band structures show that KLiS and KLiSe have an indirect energy band gap, whereas KLiTe has a direct energy band gap. The contribution of alkali metals and chalcogen atoms to the electronic band structure and electronic density of states has been analyzed. This is the first quantitative theoretical prediction of the elastic and electronic properties for these investigated compounds and still awaits experimental confirmations.