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First-principles study on the structural, electronic and optical properties of BiOX (X=Cl, Br, I) crystals

โœ Scribed by Lijun Zhao; Xiaochao Zhang; Caimei Fan; Zhenhai Liang; Peide Han


Book ID
116834038
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
657 KB
Volume
407
Category
Article
ISSN
0921-4526

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Electronic structures and optical proper
โœ Wen Lai Huang ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 606 KB

## Abstract Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation general