Proximity of antiferromagnetism and superconductivity inLaFeAsO1−xFx: Effective Hamiltonian fromab initiostudies

2008/03/31 by Chao Cao, P. J. Hirschfeld, Hai‐Ping Cheng +1 · 13 citations
Business, Management and Accounting · Materials Science · Physics and Astronomy · #Corporate Taxation and Avoidance #Iron-based superconductors research #Rare-earth and actinide compounds #cond-mat.str-el #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.77.220506

published as Phys. Rev. B 77, 220506(R) (2008) · 4 pages, 5 figures

arxiv created 2008/05/01 · openalex publication_date 2008/06/19 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04

Abstract

We report density functional theory calculations for the parent compound LaFeAsO of the recently discovered 26 K Fe-based superconductor LaFeAsO_1\ensuremath-xF_x. We find that the ground state is an ordered antiferromagnet, with staggered moment of about 2.3 \ensuremathμ_B, on the border with the Mott insulating state. We fit the bands crossing the Fermi surface, derived from Fe and As, to a tight-binding Hamiltonian using maximally localized Wannier functions on Fe 3d and As 4p orbitals. The model Hamiltonian accurately describes the Fermi surface obtained via first-principles calculations. Due to the evident proximity of superconductivity to antiferromagnetism and the Mott transition, we suggest that the system may be an analog of the electron-doped cuprates, where antiferromagnetism and superconductivity coexist.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Special points for Brillouin-zone integrations
• Doping-dependent phase diagram of LaOMAs (M=V–Cu) and electron-type superconductivity near ferromagnetic instability
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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• Crystal Structure and Antiferromagnetic Order inNdFeAsO1−xFx(x=0.0and 0.2) Superconducting Compounds from Neutron Diffraction Measurements
• Model for the Magnetic Order and Pairing Channels in Fe Pnictide Superconductors
• Anisotropy in the Electrical Resistivity and Susceptibility of SuperconductingBaFe2As2Single Crystals
• Theory of the Magnetic Moment in Iron Pnictides
• Effective Hamiltonian for FeAs-based superconductors
• Fermi surface and band renormalization ofSr1−xKxFe2As2from angle-resolved photoemission spectroscopy
• Static and dynamical susceptibility ofLaO1−xFxFeAs
• Vertical loop nodes in iron-based superconductors
• Possible pairing states of the Fe-based superconductors
• Strong Correlations and Magnetic Frustration in the HighTcIron Pnictides