Ab initio study on the rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in the low-temperature Cmma phase

dc.authorid0000-0003-3418-8825en_US
dc.authorid0000-0001-8212-897Xen_US
dc.authorid0000-0003-4459-0893en_US
dc.authorid0000-0002-2623-5081en_US
dc.contributor.authorErtürk, Esra
dc.contributor.authorGürel, Tanju
dc.contributor.authorLukoyanov, Alexey V.
dc.contributor.authorAkçay, Güven
dc.contributor.authorEryiğit, Resul
dc.date.accessioned2021-06-23T19:36:26Z
dc.date.available2021-06-23T19:36:26Z
dc.date.issued2014
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractWe present density functional theory calculations on the iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane waves and the projector augmented wave (PAW) pseudopotential approach. Structural, magnetic and electronic properties are studied within the generalized gradient approximation (GGA) and also within GGA + U in order to investigate the influence of electron correlation effects. The low-temperature Cmma structure is fully optimized by the GGA considering both non-magnetic and magnetic cells. We have found that the spin-polarized structure improves the agreement with experiments on equilibrium lattice parameters, particularly the c lattice parameter and the Fe-As bond-lengths. The electronic band structure, total density of states, and spin-dependent orbital-resolved density of states are also analyzed and discussed in the frameworks of GGA and GGA + U. For all materials, by including an on-site Coulomb correction, the rare-earth 4f states move away from the Fermi level and the Fermi level features of the systems are found to be mostly defined by the 3d electron-electron correlations in Fe.en_US
dc.identifier.doi10.1088/0953-8984/26/4/045501
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue4en_US
dc.identifier.pmid24389845en_US
dc.identifier.scopus2-s2.0-84893442122en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/0953-8984/26/4/045501
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7992
dc.identifier.volume26en_US
dc.identifier.wosWOS:000330685900006en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorAkçay, Güven
dc.institutionauthorEryiğit, Resul
dc.language.isoenen_US
dc.publisherIOP Publishing Ltd.en_US
dc.relation.ispartofJournal Of Physics-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectRare-Earth Iron-Pnictidesen_US
dc.subjectElectronic Structureen_US
dc.subjectFirst-Principles Calculationsen_US
dc.subjectElectronic Density of Statesen_US
dc.subjectElectron Correlationsen_US
dc.titleAb initio study on the rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in the low-temperature Cmma phaseen_US
dc.typeArticleen_US

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