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

Udo Schwingenschlögl, Cono Di Paola

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)594-600
Number of pages7
JournalAnnalen der Physik
Volume522
Issue number8
DOIs
StatePublished - Jul 2 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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