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 language | English |
|---|---|
| Pages (from-to) | 12156-12163 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 38 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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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 journal › Article
}
TY - JOUR
T1 - Structural, electronic, and magnetic properties of clean and Ag-covered Fe monolayers on W(110)
AU - Hong, Soon C.
AU - Freeman, Arthur J
AU - Fu, C. L.
PY - 1988
Y1 - 1988
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.38.12156
DO - 10.1103/PhysRevB.38.12156
M3 - Article
VL - 38
SP - 12156
EP - 12163
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 17
ER -