Ab initio downfolding study of the iron-based ladder superconductor BaFe2S3
Ryotaro Arita, Hiroaki Ikeda, Shiro Sakai, Michi-To Suzuki
DOI 10.1103/PhysRevB.92.054515 · Physical Review B
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Abstract
Motivated by the recent discovery of superconductivity in the iron-based ladder compound BaFe2S3 under high pressure, we derive low-energy effective Hamiltonians from first principles. We show that the complex band structure around the Fermi level is represented only by the Fe 3dxz (mixed with 3dxy) and 3dx2−y2 orbitals. The characteristic band degeneracy allows us to construct a four-band model with the band unfolding approach. We also estimate the interaction parameters and show that the system is more correlated than the 1111 family of iron-based superconductors. Provided the superconductivity is mediated by spin fluctuations, the 3dxz-like band plays an essential role, and the gap function changes its sign between the Fermi surface around the Γ point and that around the Brillouin-zone boundary.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| BaFe2S3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 14 | 12.4 GPa | unknown |
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