First-principles study of the role of surface in the heavy-fermion compound CeRh2Si2

In the heavy-fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at millielectron-volt order, implying that the heavy-fermion materials are surface sensitive. Here, we investigate the electronic structures for Si- and Ce-terminated surfaces of CeRh2Si2 by first-principles methods. Our research reveals three notable impacts of surface effects on electronic structures, which are consistent with recent angle-resolved photoemission spectroscopy experiments. First, the relaxation of surface crystal structures changes the relative position of Fermi level, adjusts the dispersion of bands, and enhances the Kondo resonance. Second, the decrease of the hybridization between the Ce-4f and conduction electrons in the surface layer leads to a weaker Kondo resonance peak and the shift of spin-orbit bands. Third, the variation of crystal electric field around surface Ce atoms affects the splitting of Kondo resonance peaks, and also pushes down the lower Hubbard bands of surface 4f electrons. Moreover, we find the characteristic of bulk's lower Hubbard bands, which was overlooked in previous works. Our investigation suggests that these surface effects are potentially important and highlighted in the future researches on properties of strongly correlated materials.