Ab Initio Description of Disordered Sr1−xKxFe2As2 Using the Coherent Potential Approximation

Handle URI:
http://hdl.handle.net/10754/315733
Title:
Ab Initio Description of Disordered Sr1−xKxFe2As2 Using the Coherent Potential Approximation
Authors:
Pulikkotil, J. J.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The electronic structure of disordered Sr1−xKxFe2As2 is studied by ab initio density functional theory. As no superstructure and/or atomic short range ordering is reported for Sr1−xKxFe2As2, the coherent potential approximation can be used to describe the effects of chemical disorder. We find clear deviations from the rigid band model characteristics. Nonmagnetic calculations show an enhancement of the density of states at the Fermi energy in the range 0.4≤x≤0.65, which coincides with the region where experiments observe an enhanced superconducting transition temperature, and antiferromagnetic calculations indicate a significant renormalization of states at Fermi energy. Analyzing the distribution of the Fe 3d states over the range 0≤x≤1 we propose an effective three band model.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Pulikkotil JJ, Schwingenschlögl U (2010) Ab Initio Description of Disordered Sr1-xKxFe2As2 Using the Coherent Potential Approximation. Physical Review Letters 104. doi:10.1103/PhysRevLett.104.177006.
Publisher:
American Physical Society
Journal:
Physical Review Letters
Issue Date:
29-Apr-2010
DOI:
10.1103/PhysRevLett.104.177006
Type:
Article
ISSN:
0031-9007; 1079-7114
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevLett.104.177006
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorPulikkotil, J. J.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T09:47:11Z-
dc.date.available2014-04-13T09:47:11Z-
dc.date.issued2010-04-29en
dc.identifier.citationPulikkotil JJ, Schwingenschlögl U (2010) Ab Initio Description of Disordered Sr1-xKxFe2As2 Using the Coherent Potential Approximation. Physical Review Letters 104. doi:10.1103/PhysRevLett.104.177006.en
dc.identifier.issn0031-9007en
dc.identifier.issn1079-7114en
dc.identifier.doi10.1103/PhysRevLett.104.177006en
dc.identifier.urihttp://hdl.handle.net/10754/315733en
dc.description.abstractThe electronic structure of disordered Sr1−xKxFe2As2 is studied by ab initio density functional theory. As no superstructure and/or atomic short range ordering is reported for Sr1−xKxFe2As2, the coherent potential approximation can be used to describe the effects of chemical disorder. We find clear deviations from the rigid band model characteristics. Nonmagnetic calculations show an enhancement of the density of states at the Fermi energy in the range 0.4≤x≤0.65, which coincides with the region where experiments observe an enhanced superconducting transition temperature, and antiferromagnetic calculations indicate a significant renormalization of states at Fermi energy. Analyzing the distribution of the Fe 3d states over the range 0≤x≤1 we propose an effective three band model.en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevLett.104.177006en
dc.rightsArchived with thanks to Physical Review Lettersen
dc.titleAb Initio Description of Disordered Sr1−xKxFe2As2 Using the Coherent Potential Approximationen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInternational Center for Materials Nanoarchitectonics, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japanen
dc.contributor.institutionInstitut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität zu Kiel, D-24098 Kiel, Germanyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorSchwingenschlögl, Udoen
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