Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

Handle URI:
http://hdl.handle.net/10754/561505
Title:
Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations
Authors:
Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Di Paola, Cono
Abstract:
We use ab-initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe2As2, the parent compound of the hole-doped iron pnictide superconductors (K,Ba)Fe2As2, for the tetragonal I4/mmm as well as the orthorhombic Fmmm structure. In comparison to full potential linear augmented plane wave calculations, we obtain significantly smaller magnetic energies. This finding is remarkable, since the augmented spherical wave method, in general, is known for a most reliable description of magnetism. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Wiley-Blackwell
Journal:
Annalen der Physik
Issue Date:
2-Jul-2010
DOI:
10.1002/andp.201000070
Type:
Article
ISSN:
00033804
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.authorSchwingenschlögl, Udoen
dc.contributor.authorDi Paola, Conoen
dc.date.accessioned2015-08-02T09:13:00Zen
dc.date.available2015-08-02T09:13:00Zen
dc.date.issued2010-07-02en
dc.identifier.issn00033804en
dc.identifier.doi10.1002/andp.201000070en
dc.identifier.urihttp://hdl.handle.net/10754/561505en
dc.description.abstractWe use ab-initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe2As2, the parent compound of the hole-doped iron pnictide superconductors (K,Ba)Fe2As2, for the tetragonal I4/mmm as well as the orthorhombic Fmmm structure. In comparison to full potential linear augmented plane wave calculations, we obtain significantly smaller magnetic energies. This finding is remarkable, since the augmented spherical wave method, in general, is known for a most reliable description of magnetism. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.publisherWiley-Blackwellen
dc.titleElectronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalAnnalen der Physiken
kaust.authorSchwingenschlögl, Udoen
kaust.authorDi Paola, Conoen
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