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First-principles study on electronic structures of BaMoO4 crystals containing F and F+ color centers

✍ Scribed by Xiaofeng Guo; Qiren Zhang; Tingyu Liu; Min Song; Jigang Yin; Haiyan Zhang; Xi’en Wang


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
397 KB
Volume
267
Category
Article
ISSN
0168-583X

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The electronic structures of perfect LiYF 4 and the LiYF 4 containing lithium vacancy V Li À 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 À we can rea