Proximity of antiferromagnetism and superconductivity in LaFeAsO 1-x F x : Effective Hamiltonian from ab initio studies

@article{Cao2008ProximityOA,
title={Proximity of antiferromagnetism and superconductivity in LaFeAsO 1-x F x : Effective Hamiltonian from ab initio studies},
author={C. Cao and P. Hirschfeld and H. Cheng},
journal={Physical Review B},
year={2008},
volume={77},
pages={220506}
}

We report density functional theory calculations for the parent compound LaFeAsO of the recently discovered 26 K Fe-based superconductor ${\text{LaFeAsO}}_{1\ensuremath{-}x}{\text{F}}_{x}$. We find that the ground state is an ordered antiferromagnet, with staggered moment of about $2.3\text{ }{\ensuremath{\mu}}_{B}$, 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 Wannierâ€¦Â CONTINUE READING