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arXiv · 1704.01500

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

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.

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Atsushi Hariki, Takayuki Uozumi, Jan Kuneš. 2017-04-05. LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds. https://doi.org/10.1103/physrevb.96.045111

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