DENSITY FUNCTIONAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SOME A5B6C7-TYPE CRYSTALS

Abstract

The electronic band structures of some A 5 B 6 C 7-type ternary compounds, BiSeI , BiSI , BiSCl , BiSBr , BiSeBr and SbSeBr , are investigated using the density functional theory and pseudopotential theory under the generalized gradient approximation (GGA). The electronic band structures obtained show that these crystals, except for BiSeI , have an indirect band gap.