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Ab initio calculations of electronic structures of LiYF4 crystals containing F-type color centers

✍ Scribed by Jigang Yin; Yin Hang; Lianhan Zhang


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
402 KB
Volume
32
Category
Article
ISSN
0925-3467

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Ab initio lattice relaxation and electro
✍ Jigang Yin; Qiren Zhang; Tingyu Liu; Xiaofeng guo; Min Song; Xien Wang; Haiyan Z πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 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