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根据密度泛函理论对钨酸铅晶体中铅空位周围的晶格进行了结构优化,计算得到铅空位周围的晶格结构、电子态密度分布和偏振吸收光谱;计算结果表明钨酸铅晶体中铅空位的两价负电性是通过铅空位周围的氧共同抓获两个空穴来维持局部电中性的,即铅空位周围形成的色心模型为[O23--VPb2--O23-],不同的氧离子抓获空穴方式不同形成不同的色心,对应不同的吸收带;根据吸收带的偏振性质,提出了各个吸收带对应的色心模型.
According to the density functional theory, the crystal lattice around lead vacancies in lead tungstate crystal was optimized, and the lattice structure, electron density distribution and polarization absorption spectrum around the lead vacancies were calculated. The calculated results show that lead The bivalent negative charge of vacancies maintains the local charge neutrality through the capture of two holes together by the oxygen around the lead vacancies. The color center model formed around lead vacancies is [O23 - VPb2 - O23-]. Different Oxygen ions capture different hole ways to form different color centers and correspond to different absorption bands. According to the polarization properties of absorption bands, the corresponding color center models for each absorption band are proposed.