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.
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