Phase diagram and polarization of stable phases of (Ga$_{1-x}$In$_x$)$_2$O$_3$

Abstract

Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5 region we expect coexistence of hexagonal, $\beta$, and bixbyite (the latter separating into binary components). Over the whole $x$ range, mixing occurs in three disconnected regions, and non-mixing in two additional distinct regions. We then explore the permanent polarization of the various phases, finding that none of them is polar at any concentration, despite the possible symmetry reductions induced by alloying. On the other hand, we find that the $\varepsilon$ phase of Ga$_2$O$_3$ stabilized in recent growth experiments is pyroelectric --i.e. locked in a non-switchable polarized structure-- with ferroelectric-grade polarization and respectable piezoelectric coupling. We suggest that this phase could be used profitably to produce high-density electron gases in transistor structures.