Electronic structure of Li2 RuO3 studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

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Title
Electronic structure of Li2 RuO3 studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy
Author(s)
Pchelkina Z.V.; Pitman A.L.; Moewes A.; Kurmaev E.Z.; Teck-Yee Tan; Darren C. Peets; Je-Geun Park; Streltsov S.V.
Publication Date
2015-03
Journal
PHYSICAL REVIEW B, v.91, no.11, pp.115138 -
Publisher
AMER PHYSICAL SOC
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 JH,Li2RuO3 is in an orbital-selective strongly correlated state in the sense that a part of the t2g 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 (JH) in Li2RuO3. © 2015 American Physical Society
URI
https://pr.ibs.re.kr/handle/8788114/2109
ISSN
2469-9950
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > Journal Papers (저널논문)
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