Spin-polarized electronic structure of the Ni(001) surface and thin films

O. Jepsen, J. Madsen, O. K. Andersen

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Abstract

Spin-polarized energy bands, charge and spin densities have been calculated self-consistently for one, three, and five atomic (001) layers of fcc Ni using the linear augmented plane-wave method and the von Barth—Hedin approximation for exchange and correlation. The self-consistent potential of the five-layer film is used to calculate the electronic structure of a 13-layer film. The theoretical work function of 5.4 eV agrees well with the experimental value of 5.2 eV. The calculated spin moments are ordered ferromagnetically in all the films considered, and the moments of the atoms in the surface layer are 0.95, 0.69, and 0.65 Bohr magnetons for the one-, three-, and five-layer films, respectively. The moment of an atom in the central layer of the five-layer film is 0.61 Bohr magnetons as compared with the calculated (experimental) bulk value of 0.59±0.01 (0.56) Bohr magnetons. The increase of the magnetic moment at the surface is mainly of d(x2-y2) character. The calculated 4s contribution to the hyperfine field changes sign and becomes positive in the outermost layer. Near k=0, between the Fermi level and the d-band edge (which lies 0.3 eV below the Fermi level), we find no majority-spin surface states that can explain the sign reversal of the electron spin polarization near threshold. This supports the suggestion by Liebsch that, in photoemission experiments on Ni, correlation effects make the majority-spin bands appear higher in energy. With such an adjustment of our energy bands we are able to identify the two spin-up Σ̅ surface bands, but not the Δ̅ 1 band, observed in angular-resolved photoemission experiments.
Original languageEnglish
JournalPhysical Review B
Volume26
Issue number2
Pages (from-to)2790-2809
ISSN2469-9950
DOIs
Publication statusPublished - 1982

Bibliographical note

Copyright (1982) by the American Physical Society.

Cite this

Jepsen, O. ; Madsen, J. ; Andersen, O. K. / Spin-polarized electronic structure of the Ni(001) surface and thin films. In: Physical Review B. 1982 ; Vol. 26, No. 2. pp. 2790-2809.
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abstract = "Spin-polarized energy bands, charge and spin densities have been calculated self-consistently for one, three, and five atomic (001) layers of fcc Ni using the linear augmented plane-wave method and the von Barth—Hedin approximation for exchange and correlation. The self-consistent potential of the five-layer film is used to calculate the electronic structure of a 13-layer film. The theoretical work function of 5.4 eV agrees well with the experimental value of 5.2 eV. The calculated spin moments are ordered ferromagnetically in all the films considered, and the moments of the atoms in the surface layer are 0.95, 0.69, and 0.65 Bohr magnetons for the one-, three-, and five-layer films, respectively. The moment of an atom in the central layer of the five-layer film is 0.61 Bohr magnetons as compared with the calculated (experimental) bulk value of 0.59±0.01 (0.56) Bohr magnetons. The increase of the magnetic moment at the surface is mainly of d(x2-y2) character. The calculated 4s contribution to the hyperfine field changes sign and becomes positive in the outermost layer. Near k=0, between the Fermi level and the d-band edge (which lies 0.3 eV below the Fermi level), we find no majority-spin surface states that can explain the sign reversal of the electron spin polarization near threshold. This supports the suggestion by Liebsch that, in photoemission experiments on Ni, correlation effects make the majority-spin bands appear higher in energy. With such an adjustment of our energy bands we are able to identify the two spin-up Σ̅ surface bands, but not the Δ̅ 1 band, observed in angular-resolved photoemission experiments.",
author = "O. Jepsen and J. Madsen and Andersen, {O. K.}",
note = "Copyright (1982) by the American Physical Society.",
year = "1982",
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language = "English",
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pages = "2790--2809",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
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Spin-polarized electronic structure of the Ni(001) surface and thin films. / Jepsen, O.; Madsen, J.; Andersen, O. K.

In: Physical Review B, Vol. 26, No. 2, 1982, p. 2790-2809.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Spin-polarized electronic structure of the Ni(001) surface and thin films

AU - Jepsen, O.

AU - Madsen, J.

AU - Andersen, O. K.

N1 - Copyright (1982) by the American Physical Society.

PY - 1982

Y1 - 1982

N2 - Spin-polarized energy bands, charge and spin densities have been calculated self-consistently for one, three, and five atomic (001) layers of fcc Ni using the linear augmented plane-wave method and the von Barth—Hedin approximation for exchange and correlation. The self-consistent potential of the five-layer film is used to calculate the electronic structure of a 13-layer film. The theoretical work function of 5.4 eV agrees well with the experimental value of 5.2 eV. The calculated spin moments are ordered ferromagnetically in all the films considered, and the moments of the atoms in the surface layer are 0.95, 0.69, and 0.65 Bohr magnetons for the one-, three-, and five-layer films, respectively. The moment of an atom in the central layer of the five-layer film is 0.61 Bohr magnetons as compared with the calculated (experimental) bulk value of 0.59±0.01 (0.56) Bohr magnetons. The increase of the magnetic moment at the surface is mainly of d(x2-y2) character. The calculated 4s contribution to the hyperfine field changes sign and becomes positive in the outermost layer. Near k=0, between the Fermi level and the d-band edge (which lies 0.3 eV below the Fermi level), we find no majority-spin surface states that can explain the sign reversal of the electron spin polarization near threshold. This supports the suggestion by Liebsch that, in photoemission experiments on Ni, correlation effects make the majority-spin bands appear higher in energy. With such an adjustment of our energy bands we are able to identify the two spin-up Σ̅ surface bands, but not the Δ̅ 1 band, observed in angular-resolved photoemission experiments.

AB - Spin-polarized energy bands, charge and spin densities have been calculated self-consistently for one, three, and five atomic (001) layers of fcc Ni using the linear augmented plane-wave method and the von Barth—Hedin approximation for exchange and correlation. The self-consistent potential of the five-layer film is used to calculate the electronic structure of a 13-layer film. The theoretical work function of 5.4 eV agrees well with the experimental value of 5.2 eV. The calculated spin moments are ordered ferromagnetically in all the films considered, and the moments of the atoms in the surface layer are 0.95, 0.69, and 0.65 Bohr magnetons for the one-, three-, and five-layer films, respectively. The moment of an atom in the central layer of the five-layer film is 0.61 Bohr magnetons as compared with the calculated (experimental) bulk value of 0.59±0.01 (0.56) Bohr magnetons. The increase of the magnetic moment at the surface is mainly of d(x2-y2) character. The calculated 4s contribution to the hyperfine field changes sign and becomes positive in the outermost layer. Near k=0, between the Fermi level and the d-band edge (which lies 0.3 eV below the Fermi level), we find no majority-spin surface states that can explain the sign reversal of the electron spin polarization near threshold. This supports the suggestion by Liebsch that, in photoemission experiments on Ni, correlation effects make the majority-spin bands appear higher in energy. With such an adjustment of our energy bands we are able to identify the two spin-up Σ̅ surface bands, but not the Δ̅ 1 band, observed in angular-resolved photoemission experiments.

U2 - 10.1103/PhysRevB.26.2790

DO - 10.1103/PhysRevB.26.2790

M3 - Journal article

VL - 26

SP - 2790

EP - 2809

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 2

ER -