title: Studies of EPR parameters for Mn5+ -doped Li3PO4 and Li3VO4 crystals.
abstract: The EPR parameters (zero-field splitting D and g factors g parallel, g perpendicular) of Mn5+ -doped Li3PO4 and Li3VO4 crystals are calculated from the complete high-order perturbation formulas based on a molecular orbital scheme for a 3d2 ion in tetragonal MX4 clusters. These formulas include not only the contribution coming from crystal-field excitations, but also that arising from charge-transfer excitations (which is discarded in crystal field theory). The calculated results are in reasonable agreement with the observed values. The contributions to EPR parameters coming from the charge-transfer excitations are comparable with those arising from the crystal-field excitations. It appears that for a high valence state 3dn ion in crystals, the reasonable explanations of EPR parameters should take the contributions due to both crystal-field and charge-transfer excitations into account.
authors.affiliation: Department of Material Science, Sichuan University, Chengdu 610064, PR China. zhengwc1@163.com
authors.forename: Zheng
authors.initials: Z
authors.lastname: Wen-Chen
authors.forename: Wu
authors.initials: W
authors.lastname: Xiao-Xuan
authors.forename: Fan
authors.initials: F
authors.lastname: Ying-Juan
mesh_terms: D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D018020:Lithium Compounds / Q000737:chemistry*; D008345:Manganese / Q000737:chemistry*; D017968:Vanadium Compounds / Q000737:chemistry*
chemical_list: D018020:Lithium Compounds; D017968:Vanadium Compounds; D008345:Manganese