DFT+SIGMA2 method for electron correlation effects at transition metal surfaces

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dc.citation.issue11
dc.citation.rankM21
dc.citation.spage115129
dc.citation.volume105
dc.contributor.authorDroghetti, Andrea
dc.contributor.authorRadonjić, Miloš M.
dc.contributor.authorHalder, Anita
dc.contributor.authorRungger, Ivan
dc.contributor.authorChioncel, Liviu
dc.date.accessioned2023-05-25T09:47:44Z
dc.date.available2023-05-25T09:47:44Z
dc.date.issued2022-03-24
dc.description.abstractWe present a computational approach for electronically correlated metallic surfaces and interfaces, which combines density functional and dynamical mean-field theory using a multiorbital perturbative solver for the many-body problem. Our implementation is designed to describe ferromagnetic metallic thin films on a substrate. The performances are assessed in detail for a Fe monolayer on a W(110) substrate, a prototypical nanoscale magnetic system. Comparing our results to photoemission data, we find qualitative and quantitative improvements in the calculated spectral function with respect to the results of density functional theory within the local spin density approximation. In particular, the spin splitting of the d states is drastically reduced and, at the same time, their spectral width becomes narrower. The method is, therefore, able to account for the main correlation effects in the system.
dc.identifier.doi10.1103/physrevb.105.115129
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.scopus2-s2.0-85127924735
dc.identifier.urihttps://pub.ipb.ac.rs/handle/123456789/40
dc.identifier.wos000800215100003
dc.language.isoen
dc.publisherAmerican Physical Society (APS)
dc.relation.ispartofPhysical Review B
dc.relation.ispartofabbrPhys. Rev. B
dc.rightsopenAccess
dc.titleDFT+SIGMA2 method for electron correlation effects at transition metal surfaces
dc.typejournal-article
dc.type.versionpublishedVersion
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