Magnetism of Fe on W(001) and the effects of oxygen adsorption

Ruqian Wu*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Structural, electronic and magnetic properties of monolayer and bilayer Fe on W(001), denoted by 1Fe/W(001), and 2Fe/W(001), and oxygen on 2Fe/W(001) have been calculated using the full potential linearized augmented plane wave method. The ferromagnetism of the Fe monolayer is found to be removed by the W(001) substrate (even as a metastable state) for the monolayer Fe/W(001) system; the AFM coupling becomes the ground state. Interestingly, an additional Fe overlayer can activate the ferromagnetism of the 'dead' Fe layer - which indicates the sensitivity of the magnetism to the overlayer thickness for Fe/W(001) especially around monolayer coverages. The bilayer Fe adopts a tetragonal (rather than bcc) structure on W(001), which keeps the interatomic distance between two Fe layers identical to that in bulk bcc Fe (4.69 a.u.). Oxygen adsorption induces a large change of the atomic structure and the Fe magnetic moment (an increase in the top layer and a reduction in the underlayer). Magnetic Fe overlayers induce a large magnetic moment of 0.19-0.22μB on the interfacial W atoms and a very large magnetic hyperfine interaction. The spin density at EF, m(r,EF), is negative in the surface-vacuum region for the bilayer Fe/W(001) system, but becomes positive on oxygen adsorption.

Original languageEnglish (US)
Pages (from-to)327-345
Number of pages19
JournalJournal of Magnetism and Magnetic Materials
Issue number3
StatePublished - Oct 2 1993

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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