Charge transfer effects on the Fermi surface of Ba0.5K 0.5Fe2As2

Handle URI:
http://hdl.handle.net/10754/561707
Title:
Charge transfer effects on the Fermi surface of Ba0.5K 0.5Fe2As2
Authors:
Nazir, Safdar; Zhu, Zhiyong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Ab-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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Core Labs; Computational Physics and Materials Science (CPMS)
Publisher:
Wiley-VCH Verlag
Journal:
Annalen der Physik (Leipzig)
Issue Date:
31-Jan-2011
DOI:
10.1002/andp.201000113
Type:
Article
ISSN:
00033804
Sponsors:
Fruitful discussions with J. J. Pulikkotil and support by the KAUST supercomputing laboratory are gratefully acknowledged.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:02:48Zen
dc.date.available2015-08-03T09:02:48Zen
dc.date.issued2011-01-31en
dc.identifier.issn00033804en
dc.identifier.doi10.1002/andp.201000113en
dc.identifier.urihttp://hdl.handle.net/10754/561707en
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.en
dc.description.sponsorshipFruitful discussions with J. J. Pulikkotil and support by the KAUST supercomputing laboratory are gratefully acknowledged.en
dc.publisherWiley-VCH Verlagen
dc.subjectcharge transferen
dc.subjectdensity functional theoryen
dc.subjecthybridization.en
dc.subjectPnictideen
dc.titleCharge transfer effects on the Fermi surface of Ba0.5K 0.5Fe2As2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalAnnalen der Physik (Leipzig)en
kaust.authorNazir, Safdaren
kaust.authorZhu, Zhiyongen
kaust.authorSchwingenschlögl, Udoen
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