Optical excitations of transition-metal oxides under the orbital multiplicity effects

Details Optical excitations of transition-metal oxides under the orbital multiplicity effects Optical excitations of transition-metal oxides under the orbital multiplicity effects

Jun 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005njph....7..147l&link_type=abstract

New Journal of Physics, Volume 7, Issue 1, pp. 147 (2005).

Physics

17

Scientific paper

We investigated optical excitations of transition-metal (TM) oxides with metal oxygen octahedra taking account of the orbital multiplicity effects. We predicted excitation energies of intersite d d transitions and p d transitions of TM oxides. We compared the evaluated excitation energies with reported experimental data, and found that they are in good agreement with each other. Moreover, we could demonstrate possible answers for a few long-standing problems of the low-frequency spectral features in some early 3d TM oxides: (i) the broad and multi-peak structures of the d d transitions, (ii) the low values (around 2 eV) of the d d transition energies for some t2g1 and t2g2 systems, and (iii) the lack of the d d transition below 4.0 eV region for LaCrO3, one of the t2g3 systems. These indicate that our approach considering the orbital multiplicity effects could provide good explanations of intriguing features in the optical spectra of some early TM oxides. In addition, we showed that optical spectroscopy can be useful as a powerful tool to investigate spin and/or orbital correlations in the TM ions. Finally, we discussed the implications of the orbital multiplicity in the Zannen Sawatzky Allen scheme, which has been used successfully to classify correlated electron systems.

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