First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2

We report the structural property, elasticity, and electronic structure of γ-LiAlO2 from ab initio density functional theory calculations. The calculated structural parameters of γ-LiAlO2 at equilibrium are in good agreement with the available experimental data. The independent elastic constants of γ-LiAlO2 are derived from the second derivative of total energy as a function of strain. From the calculated independent elastic constants of γ-LiAlO2, we predict the elastic modulus and discuss the mechanical stability. Our results show that γ-LiAlO2 is an insulator with a direct band gap. The bonding between Al and O atoms exhibits significant covalent characteristic, whereas the Li–O bonding is predominant ionic.