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First-principles study of structural, elastic, electronic and optical properties of orthorhombic NaAlF4

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


Book ID
116375995
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
971 KB
Volume
50
Category
Article
ISSN
0927-0256

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First-principles study of structural, el
โœ Qi-Jun Liu; Zheng-Tang Liu; Yun-Fang Liu; Li-Ping Feng; Hao Tian; Jian-Gang Ding ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 907 KB

We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles densityfunctional theory (DFT). Our calculated structural parameters are in good agreement with t