@article{ISI:000464717700001,
 abstract = {We use a state-of-the-art GW Bethe-Salpeter equation (BSE) formalism to
study electronic structure and optical properties of oxygen vacancies (F
centers) in alpha-alumina. The 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.},
 article-number = {144102},
 author = {Biswas, Tathagata and Jain, Manish},
 doi = {10.1103/PhysRevB.99.144102},
 eissn = {2469-9969},
 issn = {2469-9950},
 journal = {PHYSICAL REVIEW B},
 month = {APR 11},
 number = {14},
 orcid-numbers = {Jain, Manish/0000-0001-9329-6434},
 researcherid-numbers = {Jain, Manish/A-8303-2010},
 times-cited = {3},
 title = {Electronic structure and optical properties of F centers in
alpha-alumina},
 unique-id = {ISI:000464717700001},
 volume = {99},
 year = {2019}
}