First principle calculation on the electronic structure of CeRu2Ge2

The electronic structure of CeRu2Ge2 has been calculated using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The effect of the position exchanging between Ru and Ge atoms is studied. It shows that the magnetic moment of Ce ion is sensitive to the position exchanging between them. The result also reveals that the spin-orbit interaction and on-site Coulomb potential should be added on the Ce-derived 4f orbitals to obtain the correctly ground-state magnetic moment of CeRu2Ge2. The electronic structures of CeRu2Ge2 and its isostructural compound CeRu2Si2 have also been compared.