Electronic and magnetic properties of a heavy fermion compound YbPd

Abstract

Abstract The electronic and magnetic properties of YbPd are investigated by band structure calculation based on the density functional theory within LDA, LDA + U , and fully relativistic scheme. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4 f 7 / 2 and the 4 f 5 / 2 multiplet. When the Coulomb potential is added to the Yb 4f orbitals, the degeneracy between the different f orbitals would be lifted and they are split into lower Hubbard bands and upper Hubbard bands. The quasiparticle mass enhancement inferred by comparing γ to the DOS at the Fermi level indicates that YbPd is highly enhanced.