書誌事項
- タイトル別名
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- Electronic Structure of ZnSb2O6 with Trirutile-Type Structure.
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説明
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>
収録刊行物
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- 資源と素材
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資源と素材 116 (9), 795-796, 2000
一般社団法人 資源・素材学会
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詳細情報 詳細情報について
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- CRID
- 1390282680993456384
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- NII論文ID
- 10005757327
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- NII書誌ID
- AN10062646
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- COI
- 1:CAS:528:DC%2BD3cXnt1Gqtr4%3D
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- ISSN
- 18806244
- 09161740
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- 本文言語コード
- en
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- データソース種別
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- JaLC
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- 抄録ライセンスフラグ
- 使用不可