title: Properties of (Ga1-x In x )2O3 over the whole x range.
abstract: Using density-functional ab initio theoretical techniques, we study (Ga1-x In x )2O3 in both its equilibrium structures (monoclinic [Formula: see text] and bixbyite) and over the whole range of composition. We establish that the alloy exhibits a large and temperature-independent miscibility gap. On the low-x side, the favored phase is isostructural with [Formula: see text]-Ga2O3; on the high-x side, it is isostructural with bixbyite In2O3. The miscibility gap opens between approximately 15% and 55% In content for the bixbyite alloy grown epitaxially on In2O3, and 15% and 85% In content for the free-standing bixbyite alloy. The gap, volume and band offsets to the parent compound also exhibit anomalies as function of x. Specifically, the offsets in epitaxial conditions are predominantly type-B staggered, but have opposite signs in the two end-of-range phases.
authors.affiliation: CNR-IOM and Dept. of Physics, University of Cagliari, Cittadella Universitaria, 09042 Monserrato (CA), Italy.
authors.forename: M B
authors.initials: MB
authors.lastname: Maccioni
authors.forename: F
authors.initials: F
authors.lastname: Ricci
authors.forename: V
authors.initials: V
authors.lastname: Fiorentini