First-principles study of structural, el
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Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu
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Article
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2008
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Elsevier Science
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English
⚖ 244 KB
The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con