Investigations of the Optical Band Positions and Spin-Hamiltonian Parameters for the Rhombic VO2+ Complex in CsCl Crystal
W. Fanga, W.C. Zhengb, c, D.X. Yanga, and H.Y. Tanga
aDepartment of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331, People's Republic of China
bDepartment of Material Science, Sichuan University, Chengdu 610064, People's Republic of China
cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, People's Republic of China
Received: September 29, 2013; In final form: February 11, 2014
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The optical band positions and spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic VO2+ complex in CsCl crystal are calculated together from two theoretical methods. One is the complete diagonalization (of energy matrix) method and another is the perturbation theory method. The calculated results from the two methods coincide and are in reasonable agreement with the experimental values. So, both methods are effective in the explanations of optical and electron paramagnetic resonance (EPR) data for d1 ions in crystals. The calculations also suggest that in d1 rhombic octahedra the ground state is almost a pure | dxy ⟩ state. This point is different from that of conjugate d9 (e.g., Cu2+) ions in rhombic octahedra where the ground state should be an admixture of ground and first excited states.

DOI: 10.12693/APhysPolA.125.1206
PACS numbers: 71.70.Ch, 75.10.Dg, 61.72.Bb, 76.30.Fc