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Ab Initio Modeling of Alkali Metal Chalcogenides using Sogga Theory

Hitesh Chandra Swarnkar and Gunjan Arora

The structural and electronic properties of some alkali metal chalcogenides namely Na2Se, Na2Te and K2Te has been presented by employing the linear combination of atomic orbitals method. In the present study, the local density approximation, generalized gradient approximation and second order GGA formalism in the framework of density functional theory were used. The calculated lattice constant is in good agreement with the available experimental and theoretical data. Electronic properties are discussed from the calculations of band structure and density of states. The band structure calculations implies direct band gap with conduction band minima and valence band maxima at Γ point for Na2Se and Na2Te, whereas indirect gap is obtained for K2Te.