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AbstractAbstract
[en] In tetragonal ligand-field, based on the Zhao's semi-SCF d-orbit wave functions model, the Macfarlane's perturbation loop method and point-charge crystal field model, the third-order perturbation formulas of electron paramagnetic resonance parameters (zero-field splitting D and g-factors) for 3d3/7 configuration ions have been constructed. In these formulas, the contributions from configuration interaction, covalency effect, Racah-Trees corrections and local structure distortion (ΔR) have been considered. By using these formulas, the electron paramagnetic resonance parameters of Cr3+ ion at tetragonal site in K2ZnF4 crystal have been calculated. The theoretically calculated values are consistent with the experimentally observed.
Source
S0921-4526(10)00318-2; Available from http://dx.doi.org/10.1016/j.physb.2010.03.052; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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CHROMIUM IONS, COMPUTERIZED SIMULATION, CONFIGURATION INTERACTION, CORRECTIONS, COVALENCE, CRYSTAL FIELD, CRYSTALS, DISTURBANCES, ELECTRON SPIN RESONANCE, FLUORINE COMPOUNDS, LANDE FACTOR, LIGANDS, PERTURBATION THEORY, POINT CHARGE, POTASSIUM COMPOUNDS, TETRAGONAL LATTICES, WAVE FUNCTIONS, ZINC COMPOUNDS
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