Proximity of antiferromagnetism and superconductivity in LaO$_{1-x}$F$_x$FeAs: effective Hamiltonian from ab initio studies

Details Proximity of antiferromagnetism and superconductivity in LaO$_{1-x}$F$_x$FeAs: effective Hamiltonian from ab initio studies Proximity of antiferromagnetism and superconductivity in LaO$_{1-x}$F$_x$FeAs: effective Hamiltonian from ab initio studies

2008-03-21

arxiv.org/abs/0803.3236v2

Phys. Rev. B 77, 220506(R) (2008)

Physics

Condensed Matter

Superconductivity

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.77.220506

We report density functional theory calculations for the parent compound LaOFeAs of the newly discovered 26K Fe-based superconductor LaO$_{1-x}$F$_x$FeAs. We find that the ground state is an ordered antiferromagnet, with staggered moment about 2.3$\mu_B$, 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.

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