Hariki, A., Uozumi, T., & Kunes, J. (2017). LDA+DMFT approach to core-level spectroscopy: application to 3𝑑 transition metal compounds. Physical Review Accelerators and Beams, 96(4), Article 045111. https://doi.org/10.1103/physrevb.96.045111
E138-02 - Forschungsbereich Correlations: Theory and Experiments
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Journal:
Physical Review Accelerators and Beams
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ISSN:
2469-9888
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Date (published):
2017
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Number of Pages:
9
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Publisher:
AMER PHYSICAL SOC
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Peer reviewed:
Yes
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Abstract:
We present a computational study of 2p core-level x-ray photoemission spectra of transition metal monoxides MO (M=Ni,Co,Mn) and sesquioxides M2O3 (M=V,Cr,Fe) using a theoretical framework based on the local-density approximation + dynamical mean-field theory. We find a very good description of the fine spectral features, which is a considerable improvement over the conventional cluster model. We analyze the role of nonlocal screening and its relationship to long-range magnetic order and lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of modern high-energy-resolution experiments.
