Phys. Rev. Lett. Phys. Rev. A Phys. Rev. B Phys. Rev. C Phys. Rev. D Phys. Rev. E Phys. Rev. ST AB Rev. Mod. Phys. Phys. Rev. (Series I) Phys. Rev. Volume: Page/Article:

Phys. Rev. B 38, 12156–12163 (1988)

[Issue 17 – 15 December 1988 ]

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

Soon C. Hong and A. J. Freeman

Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201

C. L. Fu

Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201

Metals and Ceramics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831

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 (2.18µ_B) 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 0.38µ_B 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.

©1988 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v38/p12156
DOI: 10.1103/PhysRevB.38.12156
PACS: 75.50.Cc

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