Elastic stability of Ga$_2$O$_3$: Addressing the $β$ to $α$ phase transition from first principles

Abstract: Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local density-functional theory. We determine mechanical instabilities of $\beta$-Ga$_2$O$_3$ by evaluating the full stiffness tensor under load for a range of hydrostatic pressure values. While a phase transition from the $\beta$ to $\alpha$ phase is found to be energetically favored at $2.6$ GPa, we show that the $\beta$ phase is only mechanically unstable for much higher pressures ($>30$ GPa), which agrees well with experimental results. Our employed approach is based on the Born stability criterion, is independent of crystal symmetry, and thus can be readily applied to different materials.