Electronic Structure of ZnSb2O6 with Trirutile-Type Structure.

DOI 6 References

Bibliographic Information

Other Title
  • 三重ルチル構造を持つZnSb<sub>2</sub>O<sub>6</sub>の電子構造

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Description

Electronic structure of ZnSb2O6 was investigated using the discrete variational (DV)-Xα method on the model cluster [Zn5Sb10O56] 52-. In the calculation, the band gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied MO (LUMO) was 3.80 eV. In the valence band, Sb-O and Zn-O bondings are considered to be not perfectly ionic but partially covalent because of the hybridization of O 2p orbitals with Sb 5sp and Zn 3d orbitals. Furthermore, ZnSb2O6 crystal is expected to have a large electron mobility because Sb 5s orbitals are dominant at the bottom of the conduction band. The calculated net charges are +1.48e for Zn, -1.20e for O and +3.02e for Sb. The bond overlap populations are calculated to be 0.09 and 0.29 for Zn-O and Sb-O bondings, respectively. These results show that Sb-O bonding is more covalent than Zn-O bonding in ZnSb2O6 crystal.<br>

Journal

  • Shigen-to-Sozai

    Shigen-to-Sozai 116 (9), 795-796, 2000

    The Mining and Materials Processing Institute of Japan

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Details 詳細情報について

  • CRID
    1390282680993456384
  • NII Article ID
    10005757327
  • NII Book ID
    AN10062646
  • DOI
    10.2473/shigentosozai.116.795
  • COI
    1:CAS:528:DC%2BD3cXnt1Gqtr4%3D
  • ISSN
    18806244
    09161740
  • Text Lang
    en
  • Data Source
    • JaLC
    • Crossref
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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