Structure, electronics and vibrations in Ga2O3, (Ga1-xInx)2O3, and interfaces

MACCIONI, MARIA BARBARA;RICCI F;COCCO G;FIORENTINI, VINCENZO

2014-01-01

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Abstract

We report ongoing work to assess electronic, structural, and vibrational properties of pure and In-substituted Ga2O3 using the density functional theory (DFT) in various versions. We obtain estimates of the gap as function of pressure and concentration of In, besides providing structural hints on the reasons of the difficult In miscibility in Ga2O3.