First-Principles Local-Density Approximation Study of Electronic Structure in CeCoSi2

The first-principles band calculation of an itinerant cerium compound CeCoSi 2 is performed using a relativistic LAPW method with exchange and correlation potentials within a local-density approximation (LDA). The c– f hybridized bands with a large dispersion form two-dimensional Fermi surface (FS). The FS formation and the band dispersion including the contribution from each orbital obtained by the LDA calculation are in a qualitatively agreement with Ce 3 d –4 f resonant angle-resolved photoemission spectra. The LDA calculation is a good starting point for the investigation of the electronic structure of the heavy-fermion Ce compounds.