Ab initio studies on magnetism and hybridization of the ternary germanide

We perform a theoretical investigation on the magnetism and orbital hybridization in ternary germanide Ce3Ni2Ge7 using the full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The calculation with local spin density approximation (LSDA) predicts that there are two states for the Ce atoms due to the different environment: one (Ce1) is near the nonmagnetic state and the other (Ce2) is localized and magnetic. The orbital hybridization plays a key role in determining the state of Ce. On adding on-site Coulomb potential to the localized Ce2-4f orbit, the magnetic moment obtained from our calculation fits well with the experimental value.