Theoretical Studies of g Factors and Defect Structures for Cubic, Tetragonal, and Orthorhombic Fe~+

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The EPR g factors for cubic, tetragonal and orthorhombic Fe~+ centers in alkali halides MX (M=Li, Na; X=F, Cl) are calculated from second-order perturbation formulas of g factors based on cluster approach for 3d~7 ions in three symmetries. From calculations, the g factors of these Fe~+ centers in MX crystals are reasonably explained and the defect structural data for the tetragonal and orthorhombic Fe~+ centers are estimated. The results are discussed. The EPR g factors for cubic, tetragonal and orthorhombic Fe ~ + centers in alkali halides MX (M = Li, Na; X = F, Cl) are calculated from second-order perturbation formulas of g factors based on cluster approach for 3d ~ 7 ions in three symmetries. From calculations, the g factors of these Fe ~ + centers in MX crystals are reasonably explained and the defect structural data for the tetragonal and orthorhombic Fe ~ + centers are estimated. The results are discussed.
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