R. Kezerashvili

Electronic Structure and Band-Edge Character of Ga-Substituted $\alpha$-Al$_2$O$_3$: A First-Principles Study

We present a first-principles density functional theory study of substitutional Ga incorporation in an $\alpha$-Al$_2$O$_3$-derived host, isolating chemical embedding effects without explicit geometric quantum confinement. Using a 30-atom $\alpha$-Al$_2$O$_3$ supercell with two substituted Ga atoms, we examine three no...