Ab Initio Pseudopotential Calculations of Electronic Structure of Off-Stoichiometric ZnO
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概要
- 論文の詳細を見る
We have investigated the electronic structure and valence electron density distribution of ideal-stoichiometric and off-stoichiometric ZnO@. The ab initio pseudopotential calculation is carried out in the framework of the density function theory within the local density approximation. In calculating the Zn pseudopotential, the errors, particularly those of elements that have 3d electrons, introduced by the frozen-core approximation and linearizing the exchange-correlation potential, were corrected. The electronic structures of ideal-stoichiometric and off-stoichiometric ZnO shows a trend of increasing conductivity introduced by excess Zn, which is consistent with the experimental results. The calculated valence electron density distribution reveals the strong ionic characteristic Zn–O bond in ideal-stoichiometric and off-stoichiometric ZnO.
- Publication Office, Japanese Journal of Applied Physics, Faculty of Science, University of Tokyoの論文
- 2001-06-15
著者
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Lu Yong-feng
Laser Microprocessing Lab. Department Of Electrical Engineering And Data Strong Institute National U
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Ren Zhong-min
Laser Microprocessing Laboratory Department Of Electrical Engineering And Data Storage Institute Nat
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Ren Zhong-Min
Laser Microprocessing Laboratory, Department of Electrical Engineering and Data Storage Institute, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260
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Lu Yong-Feng
Laser Microprocessing Laboratory, Department of Electrical Engineering and Data Storage Institute, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260
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Ni Hai-Qiao
Laser Microprocessing Laboratory, Department of Electrical Engineering and Data Storage Institute, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260
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