Electronic structure of Li2RuO3 studied by LDA and LDA plus DMFT calculations and soft x-ray spectroscopy

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Z. V. Pchelkina - , Ural Federal University (Author)
  • A. L. Pitman - , University of Saskatchewan (Author)
  • A. Moewes - , University of Saskatchewan (Author)
  • E. Z. Kurmaev - , Russian Academy of Sciences (Author)
  • Teck-Yee Tan - , Institute for Basic Science - Korea (IBS) (Author)
  • D. C. Peets - , Institute for Basic Science - Korea (IBS) (Author)
  • Je-Geun Park - , Seoul National University (Author)
  • S. V. Streltsov - , Ural Federal University (Author)

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

Original languageEnglish
Article number115138
Number of pages5
JournalPhysical review. B
Volume91
Issue number11
Publication statusPublished - 25 Mar 2015
Peer-reviewedYes
Externally publishedYes

External IDs

Scopus 84926470163

Keywords