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dc.contributor.authorNazir, Safdar
dc.contributor.authorZhu, Zhiyong
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:02:48Z
dc.date.available2015-08-03T09:02:48Z
dc.date.issued2011-01-31
dc.identifier.issn00033804
dc.identifier.doi10.1002/andp.201000113
dc.identifier.urihttp://hdl.handle.net/10754/561707
dc.description.abstractAb-initio calculations within density functional theory are performed to obtain a more systematic understanding of the electronic structure of iron pnictides. As a prototypical compound we study Ba0.5K 0.5Fe2As2 and analyze the changes of its electronic structure when the interaction between the Fe2As 2 layers and their surrounding is modified. We find strong effects on the density of states near the Fermi energy as well as the Fermi surface. The role of the electron donor atoms in iron pnictides thus cannot be understood in a rigid band picture. Instead, the bonding within the Fe2As 2 layers reacts to a modified charge transfer from the donor atoms by adapting the intra-layer Fe-As hybridization and charge transfer in order to maintain an As3- valence state. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.description.sponsorshipFruitful discussions with J. J. Pulikkotil and support by the KAUST supercomputing laboratory are gratefully acknowledged.
dc.publisherWiley
dc.subjectcharge transfer
dc.subjectdensity functional theory
dc.subjecthybridization.
dc.subjectPnictide
dc.titleCharge transfer effects on the Fermi surface of Ba0.5K 0.5Fe2As2
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentCore Labs
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalAnnalen der Physik
kaust.personNazir, Safdar
kaust.personZhu, Zhiyong
kaust.personSchwingenschlögl, Udo
dc.date.published-online2011-01-31
dc.date.published-print2011-03-03


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