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• W3003503485 abstract "Based on the first-principles, we simulated the spectral properties of PbWO 4 (PWO) crystals with an oxygen vacancy. As density functional theory (DFT) underestimates the band gap, the band edge is modified by Heyd-Scuseria-Ernzerhof (HSE). Moreover, artificial interactions of the charged defect of oxygen vacancies with three different charges have been corrected by finite-size correction scheme (FNV). Finally, the optical properties are obtained containing electron–phonon coupling. The calculated absorption band peaks of the F and F[Formula: see text] centers at 1.7[Formula: see text]eV and 2.47[Formula: see text]eV agree well with the experimental value, respectively." @default.
• W3003503485 created "2020-02-07" @default.
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• W3003503485 date "2020-03-12" @default.
• W3003503485 modified "2023-09-23" @default.
• W3003503485 title "First-principles study on optical spectra for the oxygen vacancy in lead tungstate crystal" @default.
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• W3003503485 doi "https://doi.org/10.1142/s179360472051011x" @default.
• W3003503485 hasPublicationYear "2020" @default.
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