Ab initio lattice relaxation and electronic structures of LiYF4 Crystals containing V-F color center

作者：Yin Jigang; Zhang Qiren^*; Liu Tingyu; Guo Xiaofeng; Song Min; Wang Xien; Zhang Haiyan

来源：Physica B: Condensed Matter , 2009, 404(8-11): 1053-1057.

DOI：10.1016/j.physb.2008.10.052

• LiYF4 crystal
• Absorption band
• Lattice relaxation
• V-F color center
• ABINIT

The electronic structures of perfect LiYF4 and the LiYF4 containing lithium vacancy V-Li(-) 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 LiYF4 containing V-Li(-) we can reasonably believe that once V-Li(-) is formed in LiYF4 crystal, its compensating hole will turn out to be shared by two F- nearest to V-Li(-) forming a diatomic fluoride molecular ion (F-2(-)) perturbed by V-Li(-), 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(-) in V-F center in LiYF4 peaks at about 337 nm, which is in agreement with the experimental results.

• 出版日期2009-5-1
• 单位上海理工大学