Electronic structure of alkali metal chalcogenides

The numerical calculations of energy band structure were carried out for alkali metal chalcogenides: Li₂S, Na₂S, Li₂Se, Na₂Se crystallized in antifluorite structure. Based on the calculation results, the detailed analysis of the structure of valence states was performed. The calculated total density of states N(E) of Na₂S is compared with its experimental X-ray photoelectron spectrum

alkali metal chalcogenides, band structure, electron density, chemical bond