Publications in Scientific Journals:
A. Hariki, J. Kunes et al.:
"LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds";
Physical Review B,
96
(2017),
045111.
English 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.
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1103/PhysRevB.96.045111
Created from the Publication Database of the Vienna University of Technology.