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In the heavy fermion materials, the characteristic energy scales of manyexotic strongly correlated phenomena (Kondo effect, magnetic order,superconductivity, etc.) are at milli-electron-volt order, implying that theheavy fermion materials are surface sensitive. Here, we investigate theelectronic structures for Si- and Ce-terminated surfaces of CeRh$_2$Si$_2$ byfirst-principles methods. Our research reveals three notable impacts of surfaceeffects on electronic structures, which are consistent with recentangle-resolved photoemission spectroscopy (ARPES) experiments. Firstly, therelaxation of surface crystal structures changes the relative position of Fermilevel, adjusts the dispersion of bands and enhances the Kondo resonance.Secondly, the decrease of the hybridization between the Ce-4$f$ and conductionelectrons in the surface layer leads to a weaker Kondo resonance peak and theshift of spin-orbit bands. Thirdly, the variation of crystal electric fieldaround surface Ce atoms affects the splitting of Kondo resonance peaks, andalso pushes down the lower-Hubbard bands of surface 4$f$ electrons. Moreover,we find the characteristic of bulk's lower-Hubbard bands, which was overlookedin previous works. Our investigation suggests that these surface effects arepotentially important and highlighted in the future researches on properties ofstrongly correlated materials.

The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$