We generalize the full-potential linearized augmented plane-wave method with a single slab geometry in order to treat noncollinear magnetism with no shape approximation for the magnetization, and apply this scheme to investigate free-standing Fe(001) monolayers with lattice constants matching those of fcc Ag(001) and Cu(001) substrates. Intra-atomic noncollinear magnetism on a smaller length scale inside the atom is observed in the ferromagnetic state, and is found to enhance the magnetocrystalline anisotropy energy (by 17∼20%) compared to values determined for their collinear magnetic state.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jan 1 2003|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics