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

Abstract The structural and elastic properties of the LiGaO 2 with an orthorhombic-type structure (Pna2 1 -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 Pna2 1 -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 C 44 and C 55 . It was also found that the elastic constants C 11 , C 22 , and C 33 which represent the elasticity in length are always larger than the elastic constants C 12 , C 13 , C 23 , C 44 , C 55 , and C 66 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.