Local spin density total energy study of surface magnetism

V (100)

S. Ohnishi, C. L. Fu, Arthur J Freeman

Research output: Contribution to journalArticle

77 Citations (Scopus)

Abstract

Results of self-consistent all-electron local (spin) density functional studies of the electronic and magnetic properties of vanadium (100) 1-, 3-, 5- and 7-layers films are reported using our full-potential linearized augmented plane wave (FLAPW) method. The calculated work function, 4.2 eV, agrees very well with the experimental value of 4.12 eV. From both Stoner factor analyses and spin-polarized total energy calculations, it is concluded that V(100) undergoes a ferromagnetic phase transition only for the monolayer system. The magnetic moment is found to be 3.09μB per atom of this monolayer film and to have a total energy 57 mRy below that of the paramagnetic structure. For multilayer V(001) systems, the sharp surface density-of-states peak which is characteristic of the occurrence of surface magnetism in the 3d transition metals is located 0.3 eV above the Fermi level. As a result, the paramagnetic state is stable. In addition, no enhancement of the exchange-correlation integral is found for the surface atoms compared with the bulk value. The lower energy of the paramagnetic structure is further supported by total energy investigations of the multilayer relaxation of V(100) - the calculated interlayer spacings for the paramagnetic surface with a 9% contraction of the topmost interlayer spacing and a 1% expansion of the second interlayer spacing with respect to its bulk value are in good agreement with LEED measurements. It is suggested that the surface magnetism of V(100) may be associated with surface oxygen or caused by impurity induced surface reconstructions.

Original languageEnglish
Pages (from-to)161-168
Number of pages8
JournalJournal of Magnetism and Magnetic Materials
Volume50
Issue number2
DOIs
Publication statusPublished - 1985

Fingerprint

Magnetism
interlayers
spacing
energy
Monolayers
Multilayers
Atoms
Vanadium
Surface reconstruction
Magnetic moments
Fermi level
Electronic properties
Transition metals
Magnetic properties
Ion exchange
vanadium
contraction
Phase transitions
atoms
Impurities

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Local spin density total energy study of surface magnetism : V (100). / Ohnishi, S.; Fu, C. L.; Freeman, Arthur J.

In: Journal of Magnetism and Magnetic Materials, Vol. 50, No. 2, 1985, p. 161-168.

Research output: Contribution to journalArticle

@article{dc7c3ba998bd410892cf60a438af7a78,
title = "Local spin density total energy study of surface magnetism: V (100)",
abstract = "Results of self-consistent all-electron local (spin) density functional studies of the electronic and magnetic properties of vanadium (100) 1-, 3-, 5- and 7-layers films are reported using our full-potential linearized augmented plane wave (FLAPW) method. The calculated work function, 4.2 eV, agrees very well with the experimental value of 4.12 eV. From both Stoner factor analyses and spin-polarized total energy calculations, it is concluded that V(100) undergoes a ferromagnetic phase transition only for the monolayer system. The magnetic moment is found to be 3.09μB per atom of this monolayer film and to have a total energy 57 mRy below that of the paramagnetic structure. For multilayer V(001) systems, the sharp surface density-of-states peak which is characteristic of the occurrence of surface magnetism in the 3d transition metals is located 0.3 eV above the Fermi level. As a result, the paramagnetic state is stable. In addition, no enhancement of the exchange-correlation integral is found for the surface atoms compared with the bulk value. The lower energy of the paramagnetic structure is further supported by total energy investigations of the multilayer relaxation of V(100) - the calculated interlayer spacings for the paramagnetic surface with a 9{\%} contraction of the topmost interlayer spacing and a 1{\%} expansion of the second interlayer spacing with respect to its bulk value are in good agreement with LEED measurements. It is suggested that the surface magnetism of V(100) may be associated with surface oxygen or caused by impurity induced surface reconstructions.",
author = "S. Ohnishi and Fu, {C. L.} and Freeman, {Arthur J}",
year = "1985",
doi = "10.1016/0304-8853(85)90177-5",
language = "English",
volume = "50",
pages = "161--168",
journal = "Journal of Magnetism and Magnetic Materials",
issn = "0304-8853",
publisher = "Elsevier",
number = "2",

}

TY - JOUR

T1 - Local spin density total energy study of surface magnetism

T2 - V (100)

AU - Ohnishi, S.

AU - Fu, C. L.

AU - Freeman, Arthur J

PY - 1985

Y1 - 1985

N2 - Results of self-consistent all-electron local (spin) density functional studies of the electronic and magnetic properties of vanadium (100) 1-, 3-, 5- and 7-layers films are reported using our full-potential linearized augmented plane wave (FLAPW) method. The calculated work function, 4.2 eV, agrees very well with the experimental value of 4.12 eV. From both Stoner factor analyses and spin-polarized total energy calculations, it is concluded that V(100) undergoes a ferromagnetic phase transition only for the monolayer system. The magnetic moment is found to be 3.09μB per atom of this monolayer film and to have a total energy 57 mRy below that of the paramagnetic structure. For multilayer V(001) systems, the sharp surface density-of-states peak which is characteristic of the occurrence of surface magnetism in the 3d transition metals is located 0.3 eV above the Fermi level. As a result, the paramagnetic state is stable. In addition, no enhancement of the exchange-correlation integral is found for the surface atoms compared with the bulk value. The lower energy of the paramagnetic structure is further supported by total energy investigations of the multilayer relaxation of V(100) - the calculated interlayer spacings for the paramagnetic surface with a 9% contraction of the topmost interlayer spacing and a 1% expansion of the second interlayer spacing with respect to its bulk value are in good agreement with LEED measurements. It is suggested that the surface magnetism of V(100) may be associated with surface oxygen or caused by impurity induced surface reconstructions.

AB - Results of self-consistent all-electron local (spin) density functional studies of the electronic and magnetic properties of vanadium (100) 1-, 3-, 5- and 7-layers films are reported using our full-potential linearized augmented plane wave (FLAPW) method. The calculated work function, 4.2 eV, agrees very well with the experimental value of 4.12 eV. From both Stoner factor analyses and spin-polarized total energy calculations, it is concluded that V(100) undergoes a ferromagnetic phase transition only for the monolayer system. The magnetic moment is found to be 3.09μB per atom of this monolayer film and to have a total energy 57 mRy below that of the paramagnetic structure. For multilayer V(001) systems, the sharp surface density-of-states peak which is characteristic of the occurrence of surface magnetism in the 3d transition metals is located 0.3 eV above the Fermi level. As a result, the paramagnetic state is stable. In addition, no enhancement of the exchange-correlation integral is found for the surface atoms compared with the bulk value. The lower energy of the paramagnetic structure is further supported by total energy investigations of the multilayer relaxation of V(100) - the calculated interlayer spacings for the paramagnetic surface with a 9% contraction of the topmost interlayer spacing and a 1% expansion of the second interlayer spacing with respect to its bulk value are in good agreement with LEED measurements. It is suggested that the surface magnetism of V(100) may be associated with surface oxygen or caused by impurity induced surface reconstructions.

UR - http://www.scopus.com/inward/record.url?scp=0022077301&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0022077301&partnerID=8YFLogxK

U2 - 10.1016/0304-8853(85)90177-5

DO - 10.1016/0304-8853(85)90177-5

M3 - Article

VL - 50

SP - 161

EP - 168

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

SN - 0304-8853

IS - 2

ER -