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Maccioni, M B; Ricci, F; Fiorentini, V, E-mail: vincenzo.fiorentini@dsf.unica.it2016
AbstractAbstract
[en] Using density-functional ab initio theoretical techniques, we study (Ga1−xInx)2O3 in both its equilibrium structures (monoclinic 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 -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. (paper)
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Available from http://dx.doi.org/10.1088/0953-8984/28/22/224001; Country of input: International Atomic Energy Agency (IAEA)
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