Ab-initio studies on the electronic structure of Y bPd 2Sn

Abstract

The electronic properties of Y bPd 2Sn are studied by band structure calculation based on the density functional theory within LDA, LDA+ U, and fully relativistic schemes. 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 fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f 7/2 and the 4f 5/2 multiplets.