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dc.contributor.authorKandemir, Zafer
dc.contributor.authorMayda, Selma
dc.contributor.authorBulut, Nejat
dc.date.accessioned2017-08-14T08:52:00Z
dc.date.available2017-08-14T08:52:00Z
dc.date.issued2016-05-01
dc.identifier.citationKandemir, Z., Mayda, S., and Bulut, N. (2016). Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model. European Physical Journal B, 89(5). doi:10.1140/epjb/e2016-60702-xen_US
dc.identifier.issn1434-6028
dc.identifier.urihttp://doi.org/10.1140/epjb/e2016-60702-x
dc.identifier.urihttp://hdl.handle.net/11147/6096
dc.description.abstractWe study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using theframework of the multi-orbital single-impurity Haldane-Anderson model of atransition-metal impurity in a semiconductor host. The parameters of the effectiveHaldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. Thequantum Monte Carlo (QMC) technique is then used to calculate the one-electron andmagnetic correlation functions of this effective model. We observe that new states forminside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction atthe impurity 3d orbitals. In particular, the lowest unoccupiedstates correspond to an impurity bound state, which consists of states from mainly the CNaxial ligand and the corrin ring as well as the Co eg-like orbitals. We alsoobserve that the Co (3d) orbitals can develop antiferromagneticcorrelations with the surrounding atoms depending on the filling of the impurity boundstates. In addition, we make comparisons of the HF+QMC data with the density functionaltheory calculations. We also discuss the photoabsorption spectrum of cyanocobalamine.en_US
dc.description.sponsorshipTurkish Scientific and Technical Research Council (110T387--113F242)en_US
dc.language.isoengen_US
dc.publisherSpringeren_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/TBAG/110T387en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/113F242en_US
dc.relation.isversionof10.1140/epjb/e2016-60702-xen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMonte Carlo methoden_US
dc.subjectVitamin B12en_US
dc.subjectHartree approximationen_US
dc.subjectHaldane-Anderson modelen_US
dc.subjectCyanocobalamineen_US
dc.titleElectronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity modelen_US
dc.typearticleen_US
dc.contributor.authorIDTR196999en_US
dc.contributor.authorIDTR4963en_US
dc.contributor.iztechauthorKandemir, Zafer
dc.contributor.iztechauthorMayda, Selma
dc.contributor.iztechauthorBulut, Nejat
dc.relation.journalEuropean Physical Journal Ben_US
dc.contributor.departmentİYTE, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume89en_US
dc.identifier.issue5en_US
dc.identifier.wosWOS:000386212000004
dc.identifier.scopusSCOPUS:2-s2.0-84965107061
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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