Ab initio lattice relaxation and electro
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Jigang Yin; Qiren Zhang; Tingyu Liu; Xiaofeng guo; Min Song; Xien Wang; Haiyan Z
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Article
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2009
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Elsevier Science
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English
β 289 KB
The electronic structures of perfect LiYF 4 and the LiYF 4 containing lithium vacancy V Li Γ with the lattice structure optimized are studied within the framework of the density functional theory. By analyzing the lattice relaxation and electronic structure of the LiYF 4 containing V Li Γ we can rea