Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach

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dc.creatorChioncel, L.
dc.creatorVitos, L.
dc.creatorAbrikosov, I. A.
dc.creatorKollar, J.
dc.creatorKatsnelson, M. I.
dc.creatorLichtenstein, A. I.
dc.date2003-09-12
dc.date.accessioned2026-07-07T02:53:24Z
dc.date.available2026-07-07T02:53:24Z
dc.descriptionWe 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.
dc.description9 pages, 9 figures in PRB
dc.identifierhttps://arxiv.org/abs/cond-mat/0309304
dc.identifierhttp://arxiv.org/abs/cond-mat/0309304
dc.identifierPhys. Rev. B 67, 235106 (2003)
dc.identifierdoi:10.1103/PhysRevB.67.235106
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/22206
dc.subjectStrongly Correlated Electrons
dc.titleAb initio electronic structure calculation of correlated systems: EMTO-DMFT approach
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