Band Structure and Cation Ordering in LiGaO2

Abstract

ABSTRACTFull-potential linear muffin-tin orbital calculations were performed for LiGaO2 in different crystal structures in order to investigate the nature and origin of the cation ordering, structural relaxation and their effects on the band structure. It is found that the most important factor for the bonding is the exclusive occurrence of Li2Ga2 tetrahedra surrounding oxygen. Structures including LiGa3 and Li3Ga tetrahedra have significantly higher total energies and smaller bandgaps. The band-offset between GaN and LiGaO2 is estimated using the dielectric midgap approach.