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First-principles characterization of the electronic and optical properties of hexagonal

✍ Scribed by Van Troeye, B.; Gillet, Y.; Poncé, S.; Gonze, X.


Book ID
121821919
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
807 KB
Volume
36
Category
Article
ISSN
0925-3467

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✍ Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu 📂 Article 📅 2008 🏛 Elsevier Science 🌐 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