摘要
用基于密度泛函理论框架下的CASTEP软件对完整BaWO4晶体(BWO)和含氧空位BaWO4晶体的电子结构和吸收光谱进行了模拟计算。计算结果表明,这两种类型的BWO晶体的光学性质是各向异性的,与晶体结构的对称性相吻合。完美的BWO晶体在可见光区没有吸收,但含氧空位的BWO晶体,在可见光区出现吸收带,峰值位置与实验观测值相符。这说明峰值位于395 nm的该吸收带与BWO晶体中氧空位的存在有关。
The electronic structures and absorption spectra for the perfect BaWO4（BWO） crystal and the BWO crystal containing oxygen vacancy（V2＋O） have been studied within the framework of the density functional theory,using the CASTEP code with the lattice structure optimized.The calculated results indicate that the optical properties of the two types of BWO crystals are anisotropic and their optical symmetries correspond to their lattice structure geometries,respectively.The perfect BWO crystal has no absorption spectrum in the visible light region.However,for the BWO crystal containing V2＋O,there occurs an additional absorption spectrum in this region,and the peak locates at the experimentally observed position.It is predicted that the 395 nm absorption spectrum is related to the existence of V2＋O in the BWO crystal.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2012年第6期1643-1648,共6页
Journal of Synthetic Crystals
关键词
氧空位
电子结构
吸收光谱
模拟
Oxygen vacancy
electronic structures
absorption spectra
simulation
