Aki Pulkkinen, Geoffroy Kremer, Vladimir N Strocov, Frank Weber, Ján Minár, Claude Monney
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Revealing electronic correlations in YNi2B2C using photoemission spectroscopy.
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.
期刊介绍：
Communications Physics is an open access journal from Nature Research publishing high-quality research, reviews and commentary in all areas of the physical sciences. Research papers published by the journal represent significant advances bringing new insight to a specialized area of research in physics. We also aim to provide a community forum for issues of importance to all physicists, regardless of sub-discipline.
The scope of the journal covers all areas of experimental, applied, fundamental, and interdisciplinary physical sciences. Primary research published in Communications Physics includes novel experimental results, new techniques or computational methods that may influence the work of others in the sub-discipline. We also consider submissions from adjacent research fields where the central advance of the study is of interest to physicists, for example material sciences, physical chemistry and technologies.
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