LDA++ approach to the electronic structure of magnets: correlation effectsin iron

Citation
Mi. Katsnelson et Ai. Lichtenstein, LDA++ approach to the electronic structure of magnets: correlation effectsin iron, J PHYS-COND, 11(4), 1999, pp. 1037-1048
Citations number
35
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
4
Year of publication
1999
Pages
1037 - 1048
Database
ISI
SICI code
0953-8984(19990201)11:4<1037:LATTES>2.0.ZU;2-0
Abstract
A novel approach to the investigation of correlation effects in the electro nic structure of magnetic crystals which takes into account a frequency dep endence of the self-energy (the so-called 'LDA++ approach') is developed. T he fluctuation-exchange approximation is generalized to the spin-polarized multi-band case and a local version of it is proposed. As an example, we ca lculate the electronic quasiparticle spectrum of ferromagnetic iron. It is shown that the Fermi-liquid description of the bands near the Fermi level i s reasonable, while the quasiparticle states beyond approximately the 1 eV range are strongly damped, in agreement with photoemission data. The result of the spin-polarized thermoemission experiment is explained satisfactoril y. The problem of satellite structure is discussed.