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Phys. Rev. B 45, 13272–13284 (1992)
[Issue 23 – 15 June 1992 ]
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Quasiparticle properties of Fe, Co, and Ni
M. M. Steiner
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New
Mexico 87545
Department of Physics, University of California at San Diego, La
Jolla, California 92093-0319
R. C. Albers
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New
Mexico 87545
L. J. Sham
Center for Materials Science, Los Alamos National Laboratory, Los
Alamos, New Mexico 87545
Department of Physics, University of California at San Diego, La
Jolla, California 92093-0319
Received 6 December 1991
For narrow electronic bands in metals, we seek improvement over the
local-density approximation (LDA) by including the on-site Coulomb
interaction between localized electrons. For the 3d ferromagnetic series of
Fe, Co, and Ni, by treating fluctuations to second order in the on-site
interaction around the LDA solution, in comparison with experiment a
distinct improvement over the conventional LDA is obtained for a number of
properties: effective masses, x-ray photoemission spectra, and results
derived from angle-resolved photoemission spectra, such as exchange
splittings and quasiparticle bands. In addition, the predicted
quasiparticle broadenings and satellite features, which are not present in
standard LDA calculations, are in reasonable agreement with observation.
©1992 The American Physical Society
URL: http://link.aps.org/abstract/PRB/v45/p13272
DOI: 10.1103/PhysRevB.45.13272
PACS: 75.50.Bb, 71.28.+d, 71.25.Jd
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