Ab initio lattice relaxation and electronic structures of LiYF4 crystals containing VF color center

✍ Scribed by Jigang Yin; Qiren Zhang; Tingyu Liu; Xiaofeng guo; Min Song; Xien Wang; Haiyan Zhang

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 289 KB
• Volume: 404
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2008.10.052

✦ Synopsis

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 reasonably believe that once V Li À is formed in LiYF 4 crystal, its compensating hole will turn out to be shared by two F À nearest to V Li À forming a diatomic fluoride molecular ion (F 2

À

) perturbed by V Li À , or to say V F color center. According to the molecular-orbital linear combination of atomic orbital (MO-LCAOs) theory, compared to the alkali halides, e.g. LiF, the F 2 À in V F center in LiYF 4 peaks at about 337 nm, which is in agreement with the experimental results.