Ab initio downfolding study of the iron-based ladder superconductor BaFe2S3

Ryotaro Arita, Hiroaki Ikeda, Shiro Sakai, and Michi-To Suzuki
Phys. Rev. B 92, 054515 – Published 26 August 2015
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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 3dx2y2 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.

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  • Received 10 June 2015

DOI:https://doi.org/10.1103/PhysRevB.92.054515

©2015 American Physical Society

Authors & Affiliations

Ryotaro Arita1,2, Hiroaki Ikeda3, Shiro Sakai1, and Michi-To Suzuki1

  • 1RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
  • 2ERATO Isobe Degenerate π-Integration Project, Tohoku University, Aoba-ku, Sendai 980-8578, Japan
  • 3Department of Physics, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan

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Issue

Vol. 92, Iss. 5 — 1 August 2015

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