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First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

✍ Scribed by Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 244 KB
Volume: 403
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2007.09.057

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✦ Synopsis

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 confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO 3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO 3 is a promising dielectric material.

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