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Fully relativistic analysis of the covalence effects for the isoelectronic 3d ions (Cr, Mn, Fe) in SrTiO3
Authors:MG Brik
Institution:a Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan
b Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4, Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan
Abstract:Fully relativistic calculations of the energy levels, absorption spectra, molecular orbitals (MO) compositions, covalence effects and energies of the charge transfer (CT) transitions for three isoelectronic ions Cr3+, Mn4+, Fe5+ in the SrTiO3 (STO) crystal have been performed. The recently developed first-principles approach to the analysis of the absorption spectra based on the first principles discrete variational multi-electron method (DV-ME) (K. Ogasawara et al., Phys. Rev. B 64 (2001) 115413) was used in the calculations. As a result, energy levels of the above ions, their absorption spectra and energies of the lowest CT transitions were all calculated. By performing analysis of the MO population, it was shown that the degree of covalence of the chemical bonds between 3d ions and oxygen ions in SrTiO3 increases in the following order: Cr3+→Mn4+→Fe5+, whereas the CT energies monotonically decrease in the same order.
Keywords:A Optical materials  D Crystal fields  D Optical properties
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