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- W2007361805 abstract "Geometric structure and electronic structures of Zn 1-x Mg x O alloy under different Mg doped concentrations have been investigated by performing the first-principle calculations based on density functional theory under the generalized gradient approximation (GGA). The calculated results show that there is substantial change in electronic structure of Mg doped Mg x Zn 1-x O alloy, with the constant increase of Mg content, cell parameter a shall be on the gradual increase, with c on gradual decrease and band gap width of Mg x Zn 1-x O alloy on the increase. The research findings show that the position of conduction band bottom is dependent on Mg 2p and Zn 4s. Mg doping results in drift of Mg 2p and Zn 4s toward high energy region, being the root cause for the increase in band gap width,the research results in the paper are in accordance with other experimental results. The above results provide theoretical guidance to the preparation of Zn 1-x Mg x O alloy in experiment." @default.
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- W2007361805 date "2014-05-01" @default.
- W2007361805 modified "2023-09-22" @default.
- W2007361805 title "Study on Density Functional Theory of Zn<sub>1-x</sub>Mg<sub>x</sub>O Alloy" @default.
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- W2007361805 doi "https://doi.org/10.4028/www.scientific.net/amm.556-562.177" @default.
- W2007361805 hasPublicationYear "2014" @default.
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