ELECTRONIC STRUCTURE AND MAGNETISM OF ErPd2Sn

Abstract

The electronic properties of ErPd 2 Sn 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 Er 4f orbitals, the degeneracy between the different f orbitals is 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.