Structural, electronic, and magnetic properties of clean and Ag-covered Fe monolayers on W(110)

Soon C. Hong, Arthur J Freeman, C. L. Fu

Research output: Contribution to journalArticle

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Abstract

The structural, electronic, and magnetic properties of magnetic Fe transition-metal atoms as an overlayer on a nonmagnetic transition metal, W(110), and the effects of a Ag covering on the magnetism of Fe/W(110), are determined by means of the highly precise self-consistent all-electron full-potential linearized-augmented-plane-wave method based on the local-spin-density approximation. The interlayer spacings of Fe-W and Ag-Fe are determined from total-energy calculations. We find that the Fe atoms are relaxed downward (compared to the average of the Fe-Fe and W-W bulk bond lengths) by 9.5% and 4.0% for clean and Ag-covered Fe/W(110), respectively. We find that the hybridization of the W and Fe d bands plays an important role in determining the magnetism of the Fe/W(110) systems. The magnetic moment (2.18B) and the magnitude of the Fermi-contact hyperfine field (-148 kG) of the Fe in relaxed Fe/W(110) are greatly reduced compared to those of the unrelaxed Fe/W(110) (by 0.38B and 46 kG, respectively). The Ag covering increases the magnitude of the Fermi-contact term of the Fe by 29 kG by encouraging the indirect covalent spin polarization of the s-like electrons. If one includes estimates of the dipolar and unquenched orbital-angular-momentum contributions, then our calculated values of the hyperfine field are found to be in remarkable agreement with recent conversion-electron Mössbauer-spectroscopy experimental values.

Original languageEnglish
Pages (from-to)12156-12163
Number of pages8
JournalPhysical Review B
Volume38
Issue number17
DOIs
Publication statusPublished - 1988

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Magnetism
Electronic properties
Transition metals
Structural properties
electric contacts
Monolayers
Magnetic properties
coverings
transition metals
magnetic properties
magnetic metals
Atoms
Spin polarization
Electron spectroscopy
Electrons
Angular momentum
Bond length
Magnetic moments
electronics
electron spectroscopy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural, electronic, and magnetic properties of clean and Ag-covered Fe monolayers on W(110). / Hong, Soon C.; Freeman, Arthur J; Fu, C. L.

In: Physical Review B, Vol. 38, No. 17, 1988, p. 12156-12163.

Research output: Contribution to journalArticle

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