LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds

Atsushi Hariki; Takayuki Uozumi; Jan Kuneš

doi:10.1103/PhysRevB.96.045111

LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds

Strongly Correlated Electrons 2017-07-19 v1

Authors: Atsushi Hariki , Takayuki Uozumi , Jan Kuneš

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Abstract

We present a computational study of 2 $p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M $_2$ O $_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation (LDA) $+$ dynamical mean-field theory (DMFT). We find a very good description of the fine spectral features, which improves considerably over the conventional cluster model. We analyze the role of the non-local screening and its relationship to the long-range magnetic order and the lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of the modern high-energy-resolution experiments.

Keywords

LDA+DMFT core-level spectroscopy X-ray photoemission spectra transition metal compounds non-local screening magnetic order lattice geometry

Cite

@article{arxiv.1704.01500,
  title  = {LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds},
  author = {Atsushi Hariki and Takayuki Uozumi and Jan Kuneš},
  journal= {arXiv preprint arXiv:1704.01500},
  year   = {2017}
}

Comments

9 pages, 8 figures

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