Analysis of the structural, anisotropic elastic and electronic properties of β-Ga2O3 with various pressures.

Highlight • The properties of β-Ga 2 O 3 are studied based on first-principles calculations. • The pressures on β-Ga 2 O 3 are ranged from 0–30 GPa. • The elastic constants of β-Ga 2 O 3 are satisfied with the mechanical criteria. • The bandgap for β-Ga 2 O 3 increase monotonously with the pressures. Abstract The structural, anisotropic elastic and electronic properties of β-Ga 2 O 3 under pressures ranged from 0 to 30 GPa are studied based on first-principles calculations. The results indicate that β-Ga 2 O 3 is more compressible under high pressures. The elastic constants of β-Ga 2 O 3 are satisfied the mechanical criteria in the most pressure range expect for 30 GPa. The mechanical moduli have been calculated, and the anisotropy in Young's modulus of β-Ga 2 O 3 is discussed by plotting both the 3D contours and the 2D planar projections of their Young's modulus. It is shown that the Young's modulus of β-Ga 2 O 3 strongly depend on directions. The bandgap of β-Ga 2 O 3 as a function of pressure is calculated, which indicate that the bandgap for β-Ga 2 O 3 increase monotonously with the pressures. [ABSTRACT FROM AUTHOR]