A highly precise all-electron local spin density FLAPW calculation has determined the electronic and magnetic properties of an Fe monolayer adsorbed on an Au(001) substrate. The magnetic moment of the Fe atom is found to be 2.97μB, i.e., enhanced by 30% from the bulk value and very close to that determined previously for the surface layer of Fe(001) itself (2.96μB). As a result of Au d-band hybridization with the Fe d-band, Au interface atoms have a small moment of +0.03μB. Although the Fe magnetic moment is strongly enhanced, the contact hyperfine filed at the Fe nucleus is substantially reduced to -213 kG, a result of the large positive conduction electron contribution which is rather sensitive to the atomic environment.
ASJC Scopus subject areas
- Condensed Matter Physics