Band structure calculations on the layered compounds FeGa2S4 and NiGa2S4 Original Research Article

For the compounds FeGa2S4 and NiGa2S4 band structure calculations have been performed by the ab initio plane wave pseudo-potential method. The valence charge density distribution points to an ionic type of chemical bonding between the transition metal atoms and the ligand atoms. Two models for the pseudo-potentials are used to calculate the band structures: (a) only s and p electrons and (b) also the d-shells of the transition metal atoms are included in the pseudo-potentials. The differences between these two cases of band structures are discussed. Energy gap formation peculiarities are analysed for both crystals. Zakʹs elementary energy band concept is demonstrated for the energy spectra of the considered crystals.