Semi-ab initio calculations of superposition model and crystal field parameters for Co2+ ions using the exchange charge model

Abstract

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A Unified Calculation of the Optical and EPR Spectral Data for the Trigonal Cr3+Center in Cr3+-Doped α-RbAl(SO4)2·12H2O Alum Crystal

“…The effectiveness of this model in predicting CF parameters gains the support of angular overlap model [21] and the exchange charge model [33,34]. For d n ions in trigonal (approximately D 3d ) octahedral cluster, the SPM expressions of B kl are [19,20]: …”

“…Since the ratioĀ 2 (R)/Ā 4 (R) ≈ 8−12 was found for 3d n ions in many crystals by studying the optical and EPR spectra [20,23,[33][34][35][36][37][38][39], we take the valueĀ 2 (R)/Ā 4 (R) ≈ 10 here. The parameterĀ 4 (R) and angle β are also treated as adjustable parameters.…”

Unified calculation of optical and EPR spectral data for Cr3+-doped KAl(MoO4)2 crystal

“…The model suggests that the CF parameters B kl are the result of the sum of contributions from the ligands. The reliability of this model in the analyses of crystal field parameters is held out by the angular overlap model [34] and the exchange charge model [35,36]. The crystal field parameters B kl for d n ions in trigonal (D 3d ) symmetry in this model can be represented as…”

Research on the Optical and EPR Spectral Data and the Local Structure for the Tetragonal Nb4+Center in Glasses

“…The model assumes that the crystal eld parameters are the sum of contributions from the ligands and its reliability is supported by the angular overlap model [31] and the exchange charge model [32,33]. For the studied tetragonal system, the crystal eld parameters in superposition model are given as…”