Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594629 | Solid State Communications | 2009 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Y.S. Zhang, K.L. Yao, Z.L. Liu, X.L. Wang, L.H. Yu,