Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9837458 | Physica B: Condensed Matter | 2005 | 5 Pages |
Abstract
The iron nitride OsFe3N is investigated from ab initio calculations of the electronic structure with the full potential-linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation is used for the treatment of the exchange-correlation energy. The N atom possess a larger moment in the Os-based system, in spite of the decrease of the overall magnetization with the Os substitution. The calculations indicate a large contribution from valence electrons to the magnetic hyperfine field of the Os atom, which arises from a strong polarization of the valence s-electrons and the formation of bonding states between the Fe and Os atoms. The same amount of mixing between the d-band and the conduction band is observed for the Fe atoms in both nitrides.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
J.C. Krause, C. Paduani,