Please use this identifier to cite or link to this item:
https://hdl.handle.net/11147/6096
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kandemir, Zafer | - |
dc.contributor.author | Mayda, Selma | - |
dc.contributor.author | Bulut, Nejat | - |
dc.date.accessioned | 2017-08-14T08:52:00Z | - |
dc.date.available | 2017-08-14T08:52:00Z | - |
dc.date.issued | 2016-05-01 | - |
dc.identifier.citation | Kandemir, 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-x | en_US |
dc.identifier.issn | 1434-6028 | - |
dc.identifier.issn | 1434-6028 | - |
dc.identifier.uri | http://doi.org/10.1140/epjb/e2016-60702-x | - |
dc.identifier.uri | http://hdl.handle.net/11147/6096 | - |
dc.description.abstract | We 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.sponsorship | Turkish Scientific and Technical Research Council (110T387--113F242) | en_US |
dc.language.iso | en | en_US |
dc.publisher | Springer Verlag | en_US |
dc.relation | info:eu-repo/grantAgreement/TUBITAK/TBAG/110T387 | en_US |
dc.relation | info:eu-repo/grantAgreement/TUBITAK/MFAG/113F242 | en_US |
dc.relation.ispartof | European Physical Journal B | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Monte Carlo method | en_US |
dc.subject | Vitamin B12 | en_US |
dc.subject | Hartree approximation | en_US |
dc.subject | Haldane-Anderson model | en_US |
dc.subject | Cyanocobalamine | en_US |
dc.title | Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model | en_US |
dc.type | Article | en_US |
dc.authorid | TR196999 | en_US |
dc.authorid | TR4963 | en_US |
dc.institutionauthor | Kandemir, Zafer | - |
dc.institutionauthor | Mayda, Selma | - |
dc.institutionauthor | Bulut, Nejat | - |
dc.department | İzmir Institute of Technology. Physics | en_US |
dc.identifier.volume | 89 | en_US |
dc.identifier.issue | 5 | en_US |
dc.identifier.wos | WOS:000386212000004 | en_US |
dc.identifier.scopus | 2-s2.0-84965107061 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.doi | 10.1140/epjb/e2016-60702-x | - |
dc.relation.doi | 10.1140/epjb/e2016-60702-x | en_US |
dc.coverage.doi | 10.1140/epjb/e2016-60702-x | en_US |
dc.identifier.wosquality | Q4 | - |
dc.identifier.scopusquality | Q3 | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.openairetype | Article | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.dept | 01. Izmir Institute of Technology | - |
crisitem.author.dept | 01. Izmir Institute of Technology | - |
crisitem.author.dept | 04.05. Department of Pyhsics | - |
Appears in Collections: | Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği Physics / Fizik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
CORE Recommender
SCOPUSTM
Citations
2
checked on Dec 6, 2024
WEB OF SCIENCETM
Citations
2
checked on Dec 7, 2024
Page view(s)
286
checked on Dec 2, 2024
Download(s)
190
checked on Dec 2, 2024
Google ScholarTM
Check
Altmetric
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.