Theoretical studies of g factors and defect structures for cubic, tetragonal, and orthorhombic Fe+ Centers in alkali halides MX (M = Li, Na; X = F, Cl)

Communications in Theoretical Physics, 2006, 46(1): 167-170.

Theoretical studies of g factors and defect structures for cubic, tetragonal, and orthorhombic Fe+ Centers in alkali halides MX (M = Li, Na; X = F, Cl)

Keywords： crystal;and ligand-field theory;electron paramagnetic resonance;defect structure;atomic screening constants;spin-orbit interaction;superposition model;resonance-spectra;epr parameters;crystal-field;scf functions;ions;co2+

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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Theoretical studies of g factors and defect structures for cubic, tetragonal, and orthorhombic Fe+ Centers in alkali halides MX (M = Li, Na; X = F, Cl)

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