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- W3015593367 abstract "In this work, oxygen vacancies in MgAl2O4 crystal were investigated using the first-principles. The Heyd-Scuseria-Ernzerhof (HSE) was adopted to reproduce the experimental band gap. The finite-size correction scheme was applied to eliminate the unreal interaction between charged defects and their periodic images. Finally, taking into account of the electron-phonon coupling, we obtained the optical spectra of the F and F+ centres. The absorption peaks for the F and F+ centres are at 5.04 eV and 4.67 eV, respectively. Furthermore, we calculate the emission peak for the F centre is 3.28 eV. Comparing with the experimental results, the emission peak at 2.15 eV is related to the F+ centre." @default.
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- W3015593367 date "2020-04-06" @default.
- W3015593367 modified "2023-09-23" @default.
- W3015593367 title "Study on the optical spectra of MgAl<sub>2</sub>O<sub>4</sub> with oxygen vacancies" @default.
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- W3015593367 doi "https://doi.org/10.1080/10667857.2020.1750163" @default.
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