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First-principles study on optical spectra for the oxygen vacancy in lead tungstate crystal
Functional Materials Letters ( IF 1.3 ) Pub Date : 2020-01-31 , DOI: 10.1142/s179360472051011x Yazhou Lu 1 , Tingyu Liu 1 , Qiuyue Li 1 , Xun Xu 1 , Xuping Jiao 1 , Rui Guo 1 , Xueli Wang 1
Functional Materials Letters ( IF 1.3 ) Pub Date : 2020-01-31 , DOI: 10.1142/s179360472051011x Yazhou Lu 1 , Tingyu Liu 1 , Qiuyue Li 1 , Xun Xu 1 , Xuping Jiao 1 , Rui Guo 1 , Xueli Wang 1
Affiliation
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[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.
中文翻译:
钨酸铅晶体中氧空位光谱的第一性原理研究
基于第一性原理,我们模拟了 PbWO 的光谱特性4 (PWO) 晶体具有氧空位。由于密度泛函理论 (DFT) 低估了带隙,因此带边由 Heyd-Scuseria-Ernzerhof (HSE) 修改。此外,已通过有限尺寸校正方案(FNV)校正了氧空位的带电缺陷与三种不同电荷的人工相互作用。最后,获得了包含电子 - 声子耦合的光学特性。计算得到的F和F[公式:见正文]的吸收带峰中心在1.7[公式:见正文]eV和2.47[公式:见正文]eV分别与实验值吻合良好。
更新日期:2020-01-31
中文翻译:
钨酸铅晶体中氧空位光谱的第一性原理研究
基于第一性原理,我们模拟了 PbWO 的光谱特性