Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations
Type
ArticleAuthors
Schwingenschlögl, Udo
Di Paola, Cono
KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2010-07-02Permanent link to this record
http://hdl.handle.net/10754/561505
Metadata
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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.Citation
Schwingenschlögl, U., & Di Paola, C. (2010). Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations. Annalen Der Physik, 522(8), 594–600. doi:10.1002/andp.201000070Publisher
WileyJournal
Annalen der Physikae974a485f413a2113503eed53cd6c53
10.1002/andp.201000070