Effect of the iron valence in the two types of layers in LiFeOFeSe
arXiv:1408.0960 · doi:10.1103/PhysRevB.90.165122
Abstract
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeOFeSe. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3 and 3 configurations. In band theory, both contribute to the low-energy electronic structure. Spin-polarized density functional theory calculations predict an antiferromagnetic metallic ground state with different moments on the two Fe sites. However, several other almost degenerate magnetic configurations exist. Due to their different valences, the two iron atoms behave very differently when local quantum correlations are included through the dynamical mean-field theory. The contributions from the half-filled 3 atoms in the LiFeO layer are suppressed and the 3 states from the FeSe layer restore the standard iron-based superconductor fermiology.
9 pages, 11 figures
References in corpus (17)
- Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
- Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsOF}
- Strong electronic correlations from Hund's coupling
- Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
- Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
- Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
- Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
- Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
- Coexistence of static magnetism and superconductivity in SmFeAsO1-xFx as revealed by muon spin rotation
- Orbital-Selective Mott transition out of band degeneracy lifting
- Theoretical evidence for strong correlations and incoherent metallic state in FeSe
- Strong coupling between magnetic and structural order parameters in SrFe2As2
- On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
- Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
- MuSR studies of RE(O,F)FeAs (RE = La, Nd, Ce) and LaOFeP systems: possible incommensurate/stripe magnetism and superfluid density
- Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
- Accurate bare susceptibilities from full-potential calculations