Simulation of pure and defective wurtzite-type ZnO
Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-centre were studied using a semi-empirical quantum-chemical approach based on Hartree-Fock theory. A periodic supercell of 128 atoms was exploited throughout the study. The semi-empirical parameters fo...
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| 格式: | article |
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2009
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| 在线阅读: | http://dspace.utpl.edu.ec/handle/123456789/19277 |
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