Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe2S3: Combined ab initio and density matrix renormalization group study

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; Arita, Ryotaro; Moreo, Adriana; Dagotto, Elbio

doi:10.1103/PhysRevB.94.075119

Magnetic properties and pairing tendencies of the iron-based superconducting ladder ${BaFe}_{2} S_{3}$ : Combined ab initio and density matrix renormalization group study

Journal Article · Wed Aug 10 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.075119· OSTI ID:1328356

Patel, Niravkumar D. ^[1]; Nocera, Alberto ^[2]; Alvarez, Gonzalo ^[2]; Arita, Ryotaro ^[3]; Moreo, Adriana ^[1]; Dagotto, Elbio ^[1]

The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
JST, ERATO, Sendai (Japan). Isobe Degeneration pi-Integration Project; RIKEN, Wako (Japan). Center for Emergent Matter Science

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe₂S₃ [H. Takahashi et al., Nat. Mater. 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe₂S₃. The model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only oneWannier orbital receiving the hole carriers while the other remains half-filled. Lastly, these results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1328356

Alternate ID(s):: OSTI ID: 1288987

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 7 Vol. 94; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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