Surface magnetism of Fe(001)

S. Ohnishi, A. J. Freeman, M. Weinert

Research output: Contribution to journalArticle

341 Citations (Scopus)

Abstract

Results of all-electron self-consistent semirelativistic full-potential linearized augmented-plane-wave local-density and local-spin-density studies are reported for a seven-layer Fe(001) thin film. The calculated work function for the ferromagnetic state is found to be in excellent agreement with experiment, whereas that calculated for the paramagnetic state is significantly worse (namely, 0.5 eV too large), indicating the importance of spin polarization on this electrostatic property. For both states, partial densities of states (projected by layer and by orbital angular momentum), surface states, and charge (and spin) densities are presented and their differences employed to discuss the origin of surface magnetism. No Friedel oscillation is found in the layer-by-layer charge density. The surface-layer magnetic moment is found to have been increased by 0.73 B from the center layer to 2.98 B/atom; a very small Friedel oscillation is obtained for the spin density, which indicates possible size effects in this seven-layer film. Layer-by-layer Fermi contact hyperfine fields are presented: While the core-polarization contributions are proportional to the magnetic moment, the conduction-electron contribution shows a pronounced Friedel oscillation in the central layer and, significantly, a change of sign and increase in the magnitude for the surface-layer contribution. The hyperfine field at the nucleus of the center-layer atoms is found to be in excellent agreement with experiment. The net result for the surface-layer atoms is a predicted decrease in magnitude of the total Fermi contact hyperfine field despite the large increase of their magnetic moments. The relevance of this prediction to experiment is discussed.

Original languageEnglish
Pages (from-to)6741-6748
Number of pages8
JournalPhysical Review B
Volume28
Issue number12
DOIs
Publication statusPublished - 1983

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Magnetism
Magnetic moments
Atoms
Spin polarization
Electrons
Angular momentum
Experiments
Surface states
Surface charge
Charge density
surface layers
magnetic moments
Electrostatics
oscillations
Polarization
electric contacts
Thin films
atoms
polarization
conduction electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Surface magnetism of Fe(001). / Ohnishi, S.; Freeman, A. J.; Weinert, M.

In: Physical Review B, Vol. 28, No. 12, 1983, p. 6741-6748.

Research output: Contribution to journalArticle

Ohnishi, S, Freeman, AJ & Weinert, M 1983, 'Surface magnetism of Fe(001)', Physical Review B, vol. 28, no. 12, pp. 6741-6748. https://doi.org/10.1103/PhysRevB.28.6741
Ohnishi, S. ; Freeman, A. J. ; Weinert, M. / Surface magnetism of Fe(001). In: Physical Review B. 1983 ; Vol. 28, No. 12. pp. 6741-6748.
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