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• W2321807688 abstract "The electronic structure of ${mathrm{Li}}_{2}{mathrm{RuO}}_{3}$ was investigated using x-ray emission and absorption spectroscopy and by theoretical calculations employing two approaches: the local density approximation (LDA) and a combination of LDA with the cluster extension of dynamical mean-field theory (LDA+DMFT). The evolution of the spectral properties with the strength of electronic correlations is analyzed. We show that for moderate values of on-site Coulomb repulsion $U$ and intra-atomic Hund's rule exchange ${J}_{H},{mathrm{Li}}_{2}{mathrm{RuO}}_{3}$ is in an orbital-selective strongly correlated state in the sense that a part of the ${t}_{2g}$ manifold (i.e., $xz/yz)$ behaves as local atomic orbitals susceptible to Hubbard correlations, while the remaining $(xy)$ orbitals must be described as bond-centered molecular orbitals. Both theoretical approaches succeed in explaining the x-ray data, and a comparison of the theoretical and experimental spectra provides a reasonable estimate of the possible correlation strength $(U)$ and Hund's coupling $({J}_{H})$ in ${mathrm{Li}}_{2}{mathrm{RuO}}_{3}$." @default.
• W2321807688 created "2016-06-24" @default.
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• W2321807688 date "2015-03-25" @default.
• W2321807688 modified "2023-09-27" @default.
• W2321807688 title "Electronic structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow><mml:mi mathvariant=normal>Li</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant=normal>RuO</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math>studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy" @default.
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• W2321807688 doi "https://doi.org/10.1103/physrevb.91.115138" @default.
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