Electronic structure and optical properties of F-centers in $α$-alumina

Abstract

We use state-of-the-art GW-Bethe Salpeter Equation (BSE) formalism to study electronic structure and optical properties of oxygen vacancies ($F$-centers) in α-alumina. Density functional theory (DFT) + GW formalism has been employed to compute the charge transition levels (CTLs) for oxygen vacancies. We propose a reformulation of the DFT+GW approach to calculate these CTLs. Our new approach allows for transparent application of electrostatic corrections required in finite supercell calculations using periodic boundary conditions. We find that $F$-centers in this material introduce deep donor levels, (+2/+1) at 2.4 eV and a (+1/0) level at 3.9 eV above the valence band maximum. We also study $F$-center absorption and emission processes using constrained–DFT and BSE. Our calculated absorption and emission energies are in excellent agreement with experiments and provide an unambiguous interpretation of the same.

Publication
Physical Review B 99, 144102 (2019).
Date
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