用DV-X /spl α /方法计算PbTe热电材料群的电子态

Proceedings ICT2001. 20 International Conference on Thermoelectrics (Cat. No.01TH8589) Pub Date : 2001-06-08 DOI:10.1109/ICT.2001.979846

Dong Yoon Lee, Heewoong Lee, B. C. Woo, Ikgyun Kim

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引用次数: 0

摘要

采用离散变分X/spl α / (DV-X /spl α /)分子轨道法，假设Hartree-Fock-Slater近似，计算了具有卤石结构的PbTe型IV-VI半导体的电子结构。采用Pb/sub 13/M/sub 14/ (M=S, Se, Te)聚类模型进行计算。计算了簇中所有电子的波函数，用Mulliken's布居分析Pb和M原子之间的键重叠布居，态密度和差电荷密度。通过对计算参数和性质的比较，可以定性地解释键重叠占比和净电荷与某些性质有关。

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Electronic state calculation of PbTe thermoelectric material group using DV-X /spl alpha/ method

The electronic structure of PbTe type IV-VI semiconductors having halite structure was calculated by discrete variation X/spl alpha/ (DV-X /spl alpha/) molecular orbital method, assuming the Hartree-Fock-Slater approximation. A Pb/sub 13/M/sub 14/ (M=S, Se, Te) cluster model was used for calculation. The wave functions of all electrons in the cluster, bond overlap population between Pb and M atom by Mulliken's population analysis, density of states and difference charge density were calculated. By comparing calculated parameters and properties, it can be qualitatively explained that the bond overlap population and net charge is related to some properties.

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Proceedings ICT2001. 20 International Conference on Thermoelectrics (Cat. No.01TH8589)

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