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Title: Electron correlation effects at the Gd(0001) surface

Abstract

We have performed full-potential linearized augmented plane wave calculations of the Gd(0001) surface using the local density approximation (LDA) together with the Hubbard U (LDA+U) total energy functional. The use of LDA+U instead of LDA total energy calculations leads to a ferromagnetic ground state for both bulk Gd and the Gd surface, in agreement with experimental observation. The calculated downward shift of 4f eigenvalues for the Gd surface is in agreement with experimentally observed binding energies. Surface strain relaxation leads to a 90% enhancement of the interlayer surface-to-bulk effective exchange coupling. Application of a Landau-Ginzburg-type theory yields a 30% enhancement of the Curie temperature at the surface, in very good agreement with the experiment. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1];  [1]
  1. Department of Physics, University of California, Davis, California 95616 (United States)
Publication Date:
OSTI Identifier:
20216256
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 9; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GADOLINIUM; ELECTRON CORRELATION; SURFACES; HUBBARD MODEL; EIGENFUNCTIONS; STRAINS; GINZBURG-LANDAU THEORY; CURIE POINT; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; THEORETICAL DATA

Citation Formats

Shick, A. B., Pickett, W. E., and Fadley, C. S. Electron correlation effects at the Gd(0001) surface. United States: N. p., 2000. Web. doi:10.1063/1.372553.
Shick, A. B., Pickett, W. E., & Fadley, C. S. Electron correlation effects at the Gd(0001) surface. United States. doi:10.1063/1.372553.
Shick, A. B., Pickett, W. E., and Fadley, C. S. Mon . "Electron correlation effects at the Gd(0001) surface". United States. doi:10.1063/1.372553.
@article{osti_20216256,
title = {Electron correlation effects at the Gd(0001) surface},
author = {Shick, A. B. and Pickett, W. E. and Fadley, C. S.},
abstractNote = {We have performed full-potential linearized augmented plane wave calculations of the Gd(0001) surface using the local density approximation (LDA) together with the Hubbard U (LDA+U) total energy functional. The use of LDA+U instead of LDA total energy calculations leads to a ferromagnetic ground state for both bulk Gd and the Gd surface, in agreement with experimental observation. The calculated downward shift of 4f eigenvalues for the Gd surface is in agreement with experimentally observed binding energies. Surface strain relaxation leads to a 90% enhancement of the interlayer surface-to-bulk effective exchange coupling. Application of a Landau-Ginzburg-type theory yields a 30% enhancement of the Curie temperature at the surface, in very good agreement with the experiment. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.372553},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 9,
volume = 87,
place = {United States},
year = {2000},
month = {5}
}