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Electronic structure of BaFe 2 As 2 as obtained from DFT/ASW first‐principles calculations
Author(s) -
Schwingenschlögl U.,
Di Paola C.
Publication year - 2010
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.201000070
Subject(s) - pnictogen , magnetism , condensed matter physics , orthorhombic crystal system , tetragonal crystal system , density functional theory , plane wave , magnetic moment , electronic structure , fermi surface , superconductivity , ab initio , ab initio quantum chemistry methods , materials science , fermi level , physics , quantum mechanics , diffraction , phase (matter) , molecule , electron
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 BaFe 2 As 2 , the parent compound of the hole‐doped iron pnictide superconductors (K,Ba)Fe 2 As 2 , 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.