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• W1984371386 abstract "The multiplet structures of tetrahedrally coordinated Cr4+ in the three silicate crystals Mg2SiO4 (forsterite), Ca2MgSi2O7 (åkermanite), and Y2SiO5 (yttrium orthosilicate (YSO)) were calculated by the many-electron electronic structure calculation method developed by the authors. The method is a hybrid of the molecular orbital method based on the density functional theory and the configuration interaction approach. For every crystal, the calculations were conducted by using cluster models with the three sizes: (A) (CrO4)4- (without point charges) models, (B) (CrO4)4- (with point charges) models, and (C) (CrMg9Si2O37)44- (forsterite), (CrCa6Mg2SiO38)52- (åkermanite), and (CrY8O37)46- (YSO) models. The calculated multiplet energies of the triplet states agreed with the experimentally obtained peak energies in the absorption spectra in the literature. The theoretical spectra showed polarization dependence of the peak intensity. The best agreement was found in the results obtained from the largest models C. The difference in polarization dependence between Cr4+:forsterite and Cr4+:åkermanite was related to the different mixing of the many-electron wave functions as regards the 3T2(et2) and 3T1(et2) triplet terms. The covalency of the impurity-level molecular orbitals was also analysed. The results of models C indicated that the wave functions of the atoms outside the CrO4 tetrahedron should not be neglected. Both the degree of covalency and the correlation-correction factor, which was introduced in the method, were regarded as reduction factors of two-electron repulsion. The two factors were multiplied together, and the reduction factor was a convenient indicator for simply evaluating the magnitude of the reduction. The traditional nephelauxetic parameter was obtained as 0.49. Some empirical values given recently in the literature were confirmed to have appropriate magnitude." @default.
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• W1984371386 date "2001-06-07" @default.
• W1984371386 modified "2023-10-18" @default.
• W1984371386 title "Theoretical calculation for the multiplet structures of tetrahedrally coordinated Cr⁴⁺in silicate crystals" @default.
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• W1984371386 doi "https://doi.org/10.1088/0953-8984/13/25/304" @default.
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