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Electronic structures and optical properties of Ca 5 (BO 3 ) 3 F: a systematical first-principles study

โœ Scribed by Hu, Chun-Li; Xu, Xiang; Sun, Chuan-Fu; Mao, Jiang-Gao


Book ID
121450086
Publisher
Institute of Physics
Year
2011
Tongue
English
Weight
878 KB
Volume
23
Category
Article
ISSN
0953-8984

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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