First Principles Study of Elastic Properties, Mechanical Properties and Electronic Band Structures of LiGaO2 Phases

Abstract

LiGaO2 (LGO) under different pressure conditions can be stable in different structures. The structures of LGO were named WZ′, HX′, BCT′ and RS′′ in analogous with the well-known phases as of ZnO. In this work, the structural, elasticity, mechanical properties and the electronic band structures of those phases were studied. We found that the band gap as well as the band gap type (direct/indirect) are strongly depending on the crystal structure. In addition, for selected crystal structures, the changes of the band gaps with respect to the pressure, i.e. the band gap deformation potentials, were studied. Our results illustrated that applying pressure in different conditions can modify the band gap of LGO. The details of elasticity and mechanical properties and electronic band structures for different phases of LGO and the pressure dependence of selected phases will be presented and discussed.