title: Investigations of g factors for the ²E state of V²⁺ ions in Al₂O₃ crystals.
abstract: The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V(2+) electrons in the Al(2)O(3) crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d(3) electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V(2+) ion in Al(2)O(3) crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.
authors: School of Science, Xidian University, Xi'an 710071, PR China. weiaqun@163.com
authors: Qun
authors: Q
authors: Wei
authors: Mikhail G
authors: MG
authors: Brik
authors: Li-Xin
authors: LX
authors: Guo
authors: Bing
authors: B
authors: Wei
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
chemical_list: D000537:Aluminum Oxide