Phys. Rev. Lett. Phys. Rev. A Phys. Rev. B Phys. Rev. C Phys. Rev. D Phys. Rev. E Phys. Rev. ST AB Rev. Mod. Phys. Phys. Rev. (Series I) Phys. Rev. Volume: Page/Article:

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

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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