First principle studies on the optical properties of PbWO4 crystal with oxygen vacancy VO2+

Tingyu Liu; Jianqi Shen; Lanfang Yao; Qiren Zhang; Songlin Zhuang

doi:10.1117/12.667758

24 January 2006 First principle studies on the optical properties of PbWO₄ crystal with oxygen vacancy V_O²⁺

Tingyu Liu, Jianqi Shen, Lanfang Yao, Qiren Zhang, Songlin Zhuang

Proceedings Volume 6029, ICO20: Materials and Nanostructures; 60291F (2006) https://doi.org/10.1117/12.667758
Event: ICO20:Optical Devices and Instruments, 2005, Changchun, China

Abstract

The electronic structures, dielectric function, complex refractive indices and absorption spectra of the perfect PbWO₄ crystal and the crystal containing oxygen vacancy V_O²⁺ have been calculated using full-potential (linearized) augmented plane-wave (LAPW) + local orbitals (lo) method with the lattice structure optimized. The results indicate that the perfect PWO crystal does not occur absorption band in the visible and near-ultraviolet region. However, the calculated absorption spectrum of the PWO crystal containing V_O²⁺ has two bands peaking at 370nm and 420nm in the visible and near-ultraviolet region respectively. It reveals that the 350nm and 420nm absorption bands are related to the existence of V_O²⁺ in the PWO crystal.

Citation Download Citation

Tingyu Liu, Jianqi Shen, Lanfang Yao, Qiren Zhang, and Songlin Zhuang "First principle studies on the optical properties of PbWO₄ crystal with oxygen vacancy V_O²⁺", Proc. SPIE 6029, ICO20: Materials and Nanostructures, 60291F (24 January 2006); https://doi.org/10.1117/12.667758

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