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

✍ Scribed by U. Schwingenschlögl; C. Di Paola

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 628 KB
• Volume: 522
• Category: Article
• ISSN: 0003-3804
• DOI: 10.1002/andp.201000070

✦ Synopsis

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 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.