Magnetic states of the quasi-one-dimensional iron chalcogenide Ba2FeS3

Zhang, Yang; Lin, Ling-Fang; Alvarez, Gonzalo; Moreo, Adriana; Dagotto, Elbio R.

doi:10.1103/physrevb.104.125122

Title: Magnetic states of the quasi-one-dimensional iron chalcogenide Ba₂FeS₃

Journal Article · 14 September 2021 · Physical Review B

DOI: https://doi.org/10.1103/physrevb.104.125122 · OSTI ID:1821982

^[1];

^[2];

^[3]; Dagotto, Elbio R. ^[3]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Univ. of Tennessee, Knoxville, TN (United States) ; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n=6, are attracting considerable attention. Recently, a new iron chain system Ba₂FeS₃, also with n=6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered ↑-↓-↑-↓ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W=bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba₂FeS₃ provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1821982

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 12 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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