First-principles study of structural, el
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Qi-Jun Liu; Zheng-Tang Liu; Yun-Fang Liu; Li-Ping Feng; Hao Tian; Jian-Gang Ding
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Article
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2010
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Elsevier Science
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English
⚖ 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