First-principles study of the iron pnictide superconductor BaFe2 As2

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage184523-7en_US
dc.citation.issueNumber18en_US
dc.citation.spage184523-1en_US
dc.citation.volumeNumber79en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:04:29Z
dc.date.available2016-02-08T10:04:29Z
dc.date.issued2009en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThis paper presents our study on the atomic, electronic, magnetic structures, and phonon modes of the low-temperature orthorhombic phase of undoped BaFe2As2 crystal. The electronic structure is characterized by a sharp Fe-3d peak close to the Fermi level and is dominated by Fe-3d- and As-4p-hybridized states. Ba contribution occurs only at lower energies. The spin ordering of the magnetic ground state, which is determined by minimizing the total energy of different spin alignments on Fe atoms in the conventional cell, is in agreement with experimental findings but is different from the antiferromagnetic spin ordering obtained by assigning antiparallel spin directions on two Fe atoms in the primitive unit cell. Valuable information about the charge transfer and bonding is revealed through the analysis of the charge density. Electrons are transferred from Ba to Fe-As layers and also from Fe to As atoms. The magnetic phonon calculations of the ground state are carried out to predict Raman and infrared-active modes. Softening of some calculated spin-dependent phonon modes corroborates the contribution of spin-lattice coupling to the structural phase transition from I4/mmm to Fmmm.en_US
dc.identifier.doi10.1103/PhysRevB.79.184523en_US
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/11693/22767
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.79.184523en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subjectPhysicsen_US
dc.subjectAtomicen_US
dc.subjectElectronicen_US
dc.subjectMagnetic structuresen_US
dc.titleFirst-principles study of the iron pnictide superconductor BaFe2 As2en_US
dc.typeArticleen_US

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Institute of Materials Science and Nanotechnology (UNAM)
Department of Physics