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

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dc.authorid0000-0002-1087-1956
dc.authorid0000-0003-4459-0893
dc.authorid0000-0003-3418-8825
dc.authorid0000-0002-2623-5081
dc.authorscopusid56025430800
dc.authorscopusid11738777600
dc.authorscopusid8674205300
dc.authorscopusid57191164061
dc.authorscopusid6602419329
dc.authorscopusid10540279900
dc.authorwosidGürel, Tanju/ABA-4590-2020
dc.authorwosidAKCAY, Güven/I-8864-2017
dc.authorwosidLukoyanov, Alexey/J-8069-2013
dc.authorwosidAnisimov, Vladimir/K-1235-2013
dc.authorwosidAKCAY, GUVEN/AAH-6997-2019
dc.contributor.authorErtürk, Esra
dc.contributor.authorGürel, Tanju
dc.contributor.authorLukoyanov, A. V.
dc.contributor.authorAkçay, Güven
dc.contributor.authorEryigit, Resul
dc.contributor.authorAnisimov, V. I.
dc.date.accessioned2022-05-11T14:29:30Z
dc.date.available2022-05-11T14:29:30Z
dc.date.issued2014
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü
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.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK Project)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TBAG-111T796]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [12-02-91371-CT_a]; Program of the Russian Academy of Science Presidium Quantum Microphysics of Condensed Matter [12-P-2-1017]; Dynasty Foundation; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [14.A18.21.0076]
dc.description.sponsorshipThis work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. TBAG-111T796) and the Russian Foundation for Basic Research (Project No. 12-02-91371-CT_a), Program of the Russian Academy of Science Presidium Quantum Microphysics of Condensed Matter 12-P-2-1017, the Dynasty Foundation, and the Ministry of Education and Science of the Russian Federation through Project 14.A18.21.0076. The supports are gratefully acknowledged.
dc.identifier.doi10.1088/0953-8984/26/4/045501
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue4en_US
dc.identifier.pmid24389845
dc.identifier.scopus2-s2.0-84893442122
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/0953-8984/26/4/045501
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7010
dc.identifier.volume26
dc.identifier.wosWOS:000330685900006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorErtürk, Esra
dc.institutionauthorGürel, Tanju
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofJournal of Physics-Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectrare-earth iron-pnictides
dc.subjectelectronic structure
dc.subjectfirst-principles calculations
dc.subjectelectronic density of states
dc.subjectelectron correlations
dc.subjectElectronic-Structure Calculations
dc.subjectMagnetic-Moment
dc.subjectSuperconductivity
dc.subjectTransition
dc.subjectStrength
dc.subjectDiagram
dc.subjectMetal
dc.titleAb initio study on the rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in the low-temperature Cmma phase
dc.typeArticle

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