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中国物理学会期刊

PbWO4晶体电子结构的理论计算

CSTR: 32037.14.aps.48.1923

THEORETIC CALCULATION ON THE ELECTRONIC STRUCTURE OF PbWO4 CRYSTALS

CSTR: 32037.14.aps.48.1923
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  • 采用相对论性的离散变分DV-Xα方法模拟计算了具有复杂晶体结构的PbWO4晶体的本征能级结构,其价带顶主要由O 2p轨道组成,导带底主要由W 5d轨道构成;Pb 6s电子的绝大部分分布在距价带底~2eV处的窄带中,同时也有少量分布在价带;禁带宽度大约是4.4eV,计算结果与实验数据符合得较好.

     

    The electronic structure in UV-VUV region of PbWO4 crystaly is studied in a molecular-cluster model within the framework of the fully relativistic self-consistent Dirac-Slater theory,using a nu-merical discrete variational (DV-Xα) method.From the calculation,the fundamental gap is found to be around 4.4eV,the top of valence band is formed almost purely by O 2p and has certain Pb 6s component in the band,W 5d is at the bottom of the conduction band,Pb 6s narrow band is just be-low the valence band.These results are in reasonable agreement with experimental data measured in the fundamental absorption region using VUV synchrotron radiation.

     

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