Electronic structure and magnetism of antiferromagnetic heavy fermion compound YbSi

The electronic properties of YbSi are studied by band structure calculation based on the density functional theory within the LDA, LDA+U, and the fully relativistic scheme. When the Coulomb potential is added to the Yb 4f orbitals, the degeneracy between the different f orbits would be lifted and they are split into lower Hubbard bands and upper Hubbard bands. The fully relativistic band structure scheme shows that spin-orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet