Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Core Labs
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-01-31Online Publication Date
2011-01-31Print Publication Date
2011-03-03Permanent link to this record
http://hdl.handle.net/10754/561707
Metadata
Show full item recordAbstract
Ab-initio calculations within density functional theory are performed to obtain a more systematic understanding of the electronic structure of iron pnictides. As a prototypical compound we study Ba0.5K 0.5Fe2As2 and analyze the changes of its electronic structure when the interaction between the Fe2As 2 layers and their surrounding is modified. We find strong effects on the density of states near the Fermi energy as well as the Fermi surface. The role of the electron donor atoms in iron pnictides thus cannot be understood in a rigid band picture. Instead, the bonding within the Fe2As 2 layers reacts to a modified charge transfer from the donor atoms by adapting the intra-layer Fe-As hybridization and charge transfer in order to maintain an As3- valence state. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.Citation
Nazir, S., Zhu, Z. Y., & Schwingenschlögl, U. (2011). Charge transfer effects on the Fermi surface of Ba0.5K0.5Fe2As2. Annalen Der Physik, 523(3), 259–264. doi:10.1002/andp.201000113Sponsors
Fruitful discussions with J. J. Pulikkotil and support by the KAUST supercomputing laboratory are gratefully acknowledged.Publisher
WileyJournal
Annalen der Physikae974a485f413a2113503eed53cd6c53
10.1002/andp.201000113