TY - JOUR
T1 - Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations
AU - Schwingenschlögl, Udo
AU - Di Paola, Cono
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2010/7/2
Y1 - 2010/7/2
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/561505
UR - http://doi.wiley.com/10.1002/andp.201000070
UR - http://www.scopus.com/inward/record.url?scp=77955297637&partnerID=8YFLogxK
U2 - 10.1002/andp.201000070
DO - 10.1002/andp.201000070
M3 - Article
SN - 0003-3804
VL - 522
SP - 594
EP - 600
JO - Annalen der Physik
JF - Annalen der Physik
IS - 8
ER -