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Detailed first principles calculations of the structural, electronic andoptical properties of two representatives of the chalcopyrite group ofcompounds (LiInSe2 and LiInTe2) are reported in the present paper. Bothmaterials are shown to be the direct band gap semiconductors. Analysis of theelectronic properties showed that the degree of covalency increases if Se issubstituted by Te. Calculations of the optical properties of both crystalsallowed getting reliable approximation of the refractive index as a function ofthe wavelength. All calculated results were compared with the availableexperimental data; good agreement was demonstrated.

First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals