Revealing electronic correlations in YNi2B2C using photoemission spectroscopy

Abstract

The low-energy electronic structure of materials is crucial to understanding and modeling their physical properties. Angle-resolved photoemission spectroscopy (ARPES) is the best experimental technique to measure this electronic structure, but its interpretation can be delicate. Here we use a combination of density functional theory (DFT) and one-step model of photoemission to decipher the soft x-ray ARPES spectra of the quaternary borocarbide superconductor YNi2B2C. Our analysis reveals the presence of moderate electronic correlations beyond the semilocal DFT within the generalized gradient approximation. We show that DFT and the full potential Korringa-Kohn-Rostoker method combined with the dynamical mean field theory (DFT+DMFT) with average Coulomb interaction U = 3.0 eV and the exchange energy J = 0.9 eV applied to the Ni d-states are necessary for reproducing the experimentally observed SX-ARPES spectra.