Electronic structure of Li2RuO3 studied by LDA and LDA plus DMFT calculations and soft x-ray spectroscopy
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
Abstract
The electronic structure of Li2RuO3 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), Li2RuO3 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 Li2RuO3.
Details
Originalsprache | Englisch |
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Aufsatznummer | 115138 |
Seitenumfang | 5 |
Fachzeitschrift | Physical review. B |
Jahrgang | 91 |
Ausgabenummer | 11 |
Publikationsstatus | Veröffentlicht - 25 März 2015 |
Peer-Review-Status | Ja |
Extern publiziert | Ja |
Externe IDs
Scopus | 84926470163 |
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