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

Atsushi Hariki, Takayuki Uozumi, Jan Kuneš
2017 Physical review B  
We present a computational study of 2p core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M_2O_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
more » ... c 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.
doi:10.1103/physrevb.96.045111 fatcat:4ntauly47zgxxog6licv5gmvoa