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First-principles study on optical spectra for the oxygen vacancy in lead tungstate crystal

Yazhou Lu

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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Tingyu Liu

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

E-mail Address: liutyyxj@163.com

Corresponding author.

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Qiuyue Li

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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Xun Xu

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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Xuping Jiao

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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Rui Guo

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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, and

Xueli Wang

College of Science, University of Shanghai for Science and Technology, 516 Jungong Road Shanghai 200093, P. R. China

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https://doi.org/10.1142/S179360472051011XCited by:1 (Source: Crossref)

Abstract

Based on the first-principles, we simulated the spectral properties of PbWO₄ (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 $^{+}$ $^{+}$ centers at 1.7eV and 2.47eV agree well with the experimental value, respectively.

Keywords:

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