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First-principles study of the structural, elastic and electronic properties of HfTaO3N

✍ Scribed by Qi-Jun Liu; Zheng-Tang Liu; Li-Ping Feng; Hao Tian

Book ID
116375768
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
899 KB
Volume
50
Category
Article
ISSN
0927-0256

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First-principles study of structural, el
First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3
✍ Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu πŸ“‚ Article πŸ“… 2008 πŸ› Elsevier Science 🌐 English βš– 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