Ab initio studies on the electronic structure of CeIrSi3

We investigated the electronic properties of CeIrSi3 using density functional theory. The electronic structure of CeIrSi3 was calculated with the spin-orbit interactions and the on-site Coulomb potential for the Ce-derived 4f orbitals. The Ce 4f bands are located near the Fermi level. The fully relativistic band structure scheme shows that the spin-orbit coupling splits the 4f states into two manifolds. It was found that the total number of DOS at the Fermi level by the fully relativistic scheme corresponds to the large electronic specific heat coefficient γb=9.88mJ/K2mol and underestimates the experiment value by a factor of 12.1.