title: Studies of the defect structure for V3+ ions in wurtzite structure ZnO.
abstract: By using crystal field theory, the optical spectra, zero field splitting and g factors have been calculated. The defect structure for V(3+) in ZnO crystal has been studied by using crystal field theory and first-principle calculations. The results show that, the V(3+) ions do not occupy the exact Zn(2+) site, but displaced along C(3) axis.
authors.affiliation: School of Science, Xidian University, Xi'an 710071, PR China. weiaqun@163.com
authors.forename: Qun
authors.initials: Q
authors.lastname: Wei
authors.forename: Li-Xin
authors.initials: LX
authors.lastname: Guo
authors.forename: Zi-Yuan
authors.initials: ZY
authors.lastname: Yang
authors.forename: Bing
authors.initials: B
authors.lastname: Wei
authors.forename: Dong-Yun
authors.initials: DY
authors.lastname: Zhang
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002621:Chemistry / Q000379:methods*; D003460:Crystallization; D007477:Ions; D058085:Iron Compounds / Q000737:chemistry*; D008345:Manganese / Q000737:chemistry; D008903:Minerals / Q000737:chemistry*; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D013440:Sulfides / Q000737:chemistry*; D014639:Vanadium / Q000737:chemistry*; D015034:Zinc Oxide / Q000737:chemistry*
chemical_list: D007477:Ions; D058085:Iron Compounds; D008903:Minerals; D013440:Sulfides; D014639:Vanadium; D008345:Manganese; D015034:Zinc Oxide