Abstract
AbstractSystematic analysis of the energy level schemes, ground state absorption (GSA) and covalency effects for the Ni2+ ion in Ca3Sc2Ge3O12 was performed. The recently developed first‐principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi‐electron method (DV‐ME) [K. Ogasawara et al., Phys. Rev. B 64, 115413 (2001)] was used in the calculations. As a result, complete energy level schemes of Ni2+ and its absorption spectra at both possible crystallographic positions (distorted octahedral Sc3+ and tetrahedral Ge4+ positions) were calculated, assigned and compared with experimental data. Energies of the charge transfer (CT) transitions for both positions are estimated. Numerical contributions of all possible electron configurations into the calculated energy states were determined. By performing analysis of the molecular orbitals (MO) population, it was shown that the covalency of the chemical bonds between the Ni2+ and O2− ions increases in passing from the hexa‐ to the tetra‐coordinated complex. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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