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- Tanaka Isao
- Department of Materials Science and Engineering, Kyoto University
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- Oba Fumiyasu
- Engineering Research Institute, The University of Tokyo
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- Tatsumi Kazuyoshi
- Department of Materials Science and Engineering, Kyoto University
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- Kunisu Masahiro
- Department of Materials Science and Engineering, Kyoto University
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- Nakano Masanobu
- Department of Materials Science and Engineering, Kyoto University
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- Adachi Hirohiko
- Department of Materials Science and Engineering, Kyoto University
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Formation energies of neutral and charged oxygen vacancies in MgO, ZnO, Al2O3, In2O3 and SnO2 have been calculated by a first principles plane-wave pseudopotential method. Two kinds of polymorphs, i.e., an ordinary phase and a high-pressure or an hypothetical negative pressure phase, have been chosen in order to see the effects of crystal structure. Supercells composed of 54 to 96 atoms were employed, and structural relaxation around the vacancy within second nearest neighbor distances was taken into account. Defect levels were obtained from the difference in total energies of the neutral and charged supercells that contain a vacancy. Ionization energies of the vacancy were calculated as the difference in the bottom of the conduction band and the defect levels. They are found to be proportional to band-gaps with a factor of approximately 0.5, which are prohibitively large for the n-type conduction.
収録刊行物
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 43 (7), 1426-1429, 2002
公益社団法人 日本金属学会
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詳細情報 詳細情報について
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- CRID
- 1390001204246793984
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- NII論文ID
- 130004451849
- 10012324674
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- NII書誌ID
- AA1151294X
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- COI
- 1:CAS:528:DC%2BD38Xmt1eqt7w%3D
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- ISSN
- 13475320
- 13459678
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- NDL書誌ID
- 6239929
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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
- NDL
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- 使用不可