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• W4249604082 abstract "According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results." @default.
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• W4249604082 date "2012-01-01" @default.
• W4249604082 modified "2023-10-18" @default.
• W4249604082 title "First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO" @default.
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• W4249604082 doi "https://doi.org/10.7498/aps.61.167102" @default.
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