Počet záznamů: 1  

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

  1. 1. 0482202 - FZU-D 2018 RIV US eng J - Článek v odborném periodiku
    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
    GRANT EU: European Commission(XE) 646807 - EXMAG
    Institucionální podpora: RVO:68378271
    Klíčová slova: core-level x-ray photoemission * dynamical mean-field theory
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
    Impakt faktor: 3.813, rok: 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.

    Trvalý link: http://hdl.handle.net/11104/0277582