We report first-principles calculations on the normal and superconducting
state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory
for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2
and this makes possible a direct comparison of the electronic and vibrational
properties and the electron-phonon interaction of the two materials. Despite
the many similarities with MgB2 (e.g. sigma bands at the Fermi level and a
larger Fermi surface nesting), according to our calculations CaBeSi has a very
low critical temperature (Tc ~ 0.4 K, consistent with the experiment). CaBeSi
exhibits a complex gap structure, with three gaps at Fermi level: besides the
two sigma and pi gaps, present also in MgB2, the appearance of a third gap is
related to the anisotropy of the Coulomb repulsion, acting in different way on
the bonding and antibonding electronic pi states.Comment: 6 pages, 5 figure
