Magnetism at the Ni(001) surface

A high-precision, all-electron local-spin-density-functional study

E. Wimmer, Arthur J Freeman, H. Krakauer

Research output: Contribution to journalArticle

146 Citations (Scopus)

Abstract

We present the results of high-precision, all-electron, self-consistent local-spin-density-functional calculations on a seven-layer Ni(001) film using the full-potential linearized-augmented-plane-wave method. It is found that the surface atoms have a magnetic moment which is enhanced by almost 20% compared with the bulklike atoms in the interior of the film. There is no indication of a Friedel-type oscillation in the layer-by-layer magnetic moments. Although the negative core-contact spin densities for the surface atoms are enhanced in magnitude by 20%, the contribution from the (4s-derived) valence electrons changes sign and becomes slightly positive in the surface layer. This causes a net decrease in magnitude of the total contact spin density by 20%. In agreement with photoemission experiments we find the majority-spin M»3 surface state to be occupied, contrary to the early results of Wang and Freeman for a nine-layer film and to recently presented results obtained by Jepsen et al. on a five-layer film. The work function is found to be 5.37 eV, in good agreement with the experimental value of 5.22 0.04 eV. For the core levels of the surface atoms we obtain a shift between 0.3 and 0.5 eV towards reduced binding energies which is explained in terms of d-band narrowing and layer-by-layer charge neutrality.

Original languageEnglish
Pages (from-to)3113-3123
Number of pages11
JournalPhysical Review B
Volume30
Issue number6
DOIs
Publication statusPublished - 1984

Fingerprint

Magnetism
Atoms
Electrons
Magnetic moments
electrons
Core levels
Surface states
Photoemission
atoms
Binding energy
Density functional theory
magnetic moments
surface layers
indication
plane waves
photoelectric emission
binding energy
valence
Experiments
oscillations

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Magnetism at the Ni(001) surface : A high-precision, all-electron local-spin-density-functional study. / Wimmer, E.; Freeman, Arthur J; Krakauer, H.

In: Physical Review B, Vol. 30, No. 6, 1984, p. 3113-3123.

Research output: Contribution to journalArticle

@article{4e04679e7c55401ba5a582cce39ef3b0,
title = "Magnetism at the Ni(001) surface: A high-precision, all-electron local-spin-density-functional study",
abstract = "We present the results of high-precision, all-electron, self-consistent local-spin-density-functional calculations on a seven-layer Ni(001) film using the full-potential linearized-augmented-plane-wave method. It is found that the surface atoms have a magnetic moment which is enhanced by almost 20{\%} compared with the bulklike atoms in the interior of the film. There is no indication of a Friedel-type oscillation in the layer-by-layer magnetic moments. Although the negative core-contact spin densities for the surface atoms are enhanced in magnitude by 20{\%}, the contribution from the (4s-derived) valence electrons changes sign and becomes slightly positive in the surface layer. This causes a net decrease in magnitude of the total contact spin density by 20{\%}. In agreement with photoemission experiments we find the majority-spin M»3 surface state to be occupied, contrary to the early results of Wang and Freeman for a nine-layer film and to recently presented results obtained by Jepsen et al. on a five-layer film. The work function is found to be 5.37 eV, in good agreement with the experimental value of 5.22 0.04 eV. For the core levels of the surface atoms we obtain a shift between 0.3 and 0.5 eV towards reduced binding energies which is explained in terms of d-band narrowing and layer-by-layer charge neutrality.",
author = "E. Wimmer and Freeman, {Arthur J} and H. Krakauer",
year = "1984",
doi = "10.1103/PhysRevB.30.3113",
language = "English",
volume = "30",
pages = "3113--3123",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "6",

}

TY - JOUR

T1 - Magnetism at the Ni(001) surface

T2 - A high-precision, all-electron local-spin-density-functional study

AU - Wimmer, E.

AU - Freeman, Arthur J

AU - Krakauer, H.

PY - 1984

Y1 - 1984

N2 - We present the results of high-precision, all-electron, self-consistent local-spin-density-functional calculations on a seven-layer Ni(001) film using the full-potential linearized-augmented-plane-wave method. It is found that the surface atoms have a magnetic moment which is enhanced by almost 20% compared with the bulklike atoms in the interior of the film. There is no indication of a Friedel-type oscillation in the layer-by-layer magnetic moments. Although the negative core-contact spin densities for the surface atoms are enhanced in magnitude by 20%, the contribution from the (4s-derived) valence electrons changes sign and becomes slightly positive in the surface layer. This causes a net decrease in magnitude of the total contact spin density by 20%. In agreement with photoemission experiments we find the majority-spin M»3 surface state to be occupied, contrary to the early results of Wang and Freeman for a nine-layer film and to recently presented results obtained by Jepsen et al. on a five-layer film. The work function is found to be 5.37 eV, in good agreement with the experimental value of 5.22 0.04 eV. For the core levels of the surface atoms we obtain a shift between 0.3 and 0.5 eV towards reduced binding energies which is explained in terms of d-band narrowing and layer-by-layer charge neutrality.

AB - We present the results of high-precision, all-electron, self-consistent local-spin-density-functional calculations on a seven-layer Ni(001) film using the full-potential linearized-augmented-plane-wave method. It is found that the surface atoms have a magnetic moment which is enhanced by almost 20% compared with the bulklike atoms in the interior of the film. There is no indication of a Friedel-type oscillation in the layer-by-layer magnetic moments. Although the negative core-contact spin densities for the surface atoms are enhanced in magnitude by 20%, the contribution from the (4s-derived) valence electrons changes sign and becomes slightly positive in the surface layer. This causes a net decrease in magnitude of the total contact spin density by 20%. In agreement with photoemission experiments we find the majority-spin M»3 surface state to be occupied, contrary to the early results of Wang and Freeman for a nine-layer film and to recently presented results obtained by Jepsen et al. on a five-layer film. The work function is found to be 5.37 eV, in good agreement with the experimental value of 5.22 0.04 eV. For the core levels of the surface atoms we obtain a shift between 0.3 and 0.5 eV towards reduced binding energies which is explained in terms of d-band narrowing and layer-by-layer charge neutrality.

UR - http://www.scopus.com/inward/record.url?scp=0000394208&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000394208&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.30.3113

DO - 10.1103/PhysRevB.30.3113

M3 - Article

VL - 30

SP - 3113

EP - 3123

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 6

ER -