First-principles investigations of structural and elastic properties of LiGaO2 under pressure

The structural and elastic properties of the LiGaO2 with an orthorhombic-type structure (Pna21-LGO) under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants show a good agreement with the experimental and other theoretical values. The structural parameters and elastic constants of Pna21-LGO under various pressures are calculated. All structural parameters are found to be decreased with pressure. The elastic constants are found to increase with pressure, except for C44 and C55. It was also found that the elastic constants C11, C22, and C33 which represent the elasticity in length are always larger than the elastic constants C12, C13, C23, C44, C55, and C66 which represent the elasticity in shape at the same pressure. The details of pressure dependences of the structural and elastic constants are also presented and discussed.