Proximity of antiferromagnetism and superconductivity in LaFeAsO 1-x F x : Effective Hamiltonian from ab initio studies
By C. Cao, P. Hirschfeld, Hai-Ping Cheng. 2008
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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 Wannier functions on $\text{Fe}\text{ }3d$ and $\text{As}\text{ }4p$ 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.
Subfields: Accounting, Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/e58e1cc1a7f423ea3a7f63d106dd2ce8a9856854
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In Accounting
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Citations in the corpus
- Superconductivity in iron compounds (2011, background): “Together with nesting on the Fermi surface, these Fe bands can lead to magnetic ordering (Cao, Hirschfeld, and Cheng, 2008; J. Dong et al., 2008; Cvetkovic and Tesanovic, 2009; Singh, 2009) as discussed in Sec.”
- Maximally-localized Wannier Functions: Theory and Applications (2011, background): “…a great deal of insight can be gained by considering only the MLWFs of p and d character on Cu and O, respectively, for cuprates (Sakakibara et al., 2010), and those on As and Fe, respectively, for the iron pnictides (Cao et al., 2008; Hu and Hu, 2010; Kuroki et al., 2008; Suzuki et al., 2011).”