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

Udo Schwingenschlogl; Cono Di Paola

doi:10.1002/andp.201000070

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

Journal article

Peer reviewed

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

Udo Schwingenschlogl and Cono Di Paola

ANNALEN DER PHYSIK, Vol.522(8), pp.594-600

08/2010

DOI: https://doi.org/10.1002/andp.201000070

Abstract

Physical Sciences

Physics

Physics, Multidisciplinary

Science & Technology

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 14/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. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Title: Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations
Creators - without role: Udo Schwingenschlogl - King Abdullah University of Science and Technology
Cono Di Paola - King Abdullah University of Science and Technology
Publication Details: ANNALEN DER PHYSIK, Vol.522(8), pp.594-600
Publisher: Wiley
Number of pages: 7
Identifiers: 9941379508331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article