Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals KXBr(X = Se, Pt).

Some physical properties of hexahalometallate KXBr(X = Se, Pt) were computed in the zinc blend structure using GGA-PBESOL. The cell constant of KSeBr and KPtBr is consistent to the experiment value quoted in the literature, where the error is 0.95% and 1%.