Premium
Charge transfer effects on the Fermi surface of Ba 0.5 K 0.5 Fe 2 As 2
Author(s) -
Nazir S.,
Zhu Z.Y.,
Schwingenschlögl U.
Publication year - 2011
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.201000113
Subject(s) - fermi level , density functional theory , electronic structure , charge (physics) , valence (chemistry) , condensed matter physics , fermi surface , ab initio , materials science , fermi energy , density of states , electron transfer , electron , electronic band structure , atomic physics , chemical physics , physics , chemistry , quantum mechanics , superconductivity
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 Ba 0.5 K 0.5 Fe 2 As 2 and analyze the changes of its electronic structure when the interaction between the Fe 2 As 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 Fe 2 As 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 As 3‐ valence state.