Chinese Optics Letters, 2010, 8 (1): 74, Published Online: Mar. 1, 2010
First-principles study on the optical properties for CsI crystal with a pair of V1-Cs-V1+I Download: 571次
CsI晶体 电子结构 光学性质 V1-Cs-V1+I缺陷对 160.4670 Optical materials 160.2220 Defect-center materials 160.4760 Optical properties
Abstract
The electronic structures and optical properties of both the perfect CsI crystal and the crystal containing a pair of V<sup>1-</sup><sub>Cs</sub>-V<sup>1+</sup><sub>I</sub> are calculated using CASTEP code with the lattice structure optimized. The calculated results indicate that the optical symmetry of the CsI crystal coincides with the lattice structure geometry of the CsI crystal. The absorption spectrum of the CsI crystal containing a pair of V<sup>1-</sup><sub>Cs</sub>-V<sup>1+</sup><sub>I</sub> also does not occur in the visible and near-ultraviolet range. It reveals that the existence of the pair of V<sup>1-</sup><sub>Cs</sub>-V<sup>1+</sup><sub>I</sub> in CsI crystal has no visible effects on the optical properties of the CsI crystal.
Tingyu Liu, Feinan Yan, Jun Chen, Liping Liang. First-principles study on the optical properties for CsI crystal with a pair of V1-Cs-V1+I[J]. Chinese Optics Letters, 2010, 8(1): 74.