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LDA+DMFT approach to core-level spectroscopy: Application to 3d transition metal compounds
- 1.0482202 - FZÚ 2018 US eng J - Journal Article
Hariki, A. - Uozumi, T. - Kuneš, Jan
LDA+DMFT approach to core-level spectroscopy: Application to 3d transition metal compounds.
Physical Review B. Roč. 96, č. 4 (2017), s. 1-9, č. článku 045111. ISSN 2469-9950. E-ISSN 2469-9969
EU Projects: European Commission(XE) 646807 - EXMAG
Institutional support: RVO:68378271
Keywords : core-level x-ray photoemission * dynamical mean-field theory
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.813, year: 2017
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.
Permanent Link: http://hdl.handle.net/11104/0277582
Number of the records: 1