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Ab initio electronic structure calculations of correlated systems: An EMTO-DMFT approach
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
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2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 23Article in journal (Refereed) Published
Abstract [en]

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

Place, publisher, year, edition, pages
2003. Vol. 67, no 23
Keyword [en]
coherent-potential approximation, first-principles calculations, mean-field theory, band-structure, resolved photoemission, fe/cr superlattices, interlayer exchange, magnetic-properties, lda++ approach, ni
URN: urn:nbn:se:kth:diva-22656DOI: 10.1103/PhysRevB.67.235106ISI: 000184040700024OAI: diva2:341354
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Vitos, Levente
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