Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure

Zhang, Yang; Lin, Ling-Fang; Zhang, Jun-Jie; Dagotto, Elbio R.; Dong, Shuai

doi:10.1103/PhysRevB.97.045119

Sequential structural and antiferromagnetic transitions in ${BaFe}_{2} {Se}_{3}$ under pressure

Journal Article · Tue Jan 16 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.045119· OSTI ID:1422584

Zhang, Yang ^[1]; Lin, Ling-Fang ^[1]; Zhang, Jun-Jie ^[1]; Dagotto, Elbio R. ^[2]; Dong, Shuai ^[1]

Southeast Univ., Nanjing (China). School of Physics
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division

We present the discovery of superconductivity in the two-leg ladder compound BaFe₂S₃ has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductor family. However, in this 123 series, BaFe₂Se₃ is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe₂Se₃ at high pressure [J. Ying et al., Phys. Rev. B 95, 241109(R) (2017)]. In this paper, we report a first-principles study of BaFe₂Se₃. Our analysis unveils a variety of qualitative differences between BaFe₂S₃ and BaFe₂Se₃, including in the latter an unexpected chain of transitions with increasing pressure. First, by gradually reducing the tilting angle of iron ladders, the crystalline structure smoothly transforms from Pnma to Cmcm at ~6 GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambient-pressure Block antiferromagnetic ground state is replaced by the more common stripe (so-called CX-type) antiferromagnetic order at ~12 GPa, the same magnetic state as the 123-S ladder. This transition is found at a pressure very similar to the experimental superconducting transition. Finally, all magnetic moments vanish at 30 GPa. This reported theoretical diagram of the complete phase evolution is important because of the technical challenges to capture many physical properties in high-pressure experiments. The information obtained in our calculations suggests different characteristics for superconductivity in BaFe₂Se₃ and BaFe₂S₃: in 123-S pairing occurs when magnetic moments vanish, while in 123-Se the transition region from Block- to CX-type magnetism appears to catalyze superconductivity. Lastly, an additional superconducting dome above ~30 GPa is expected to occur.

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). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1422584

Alternate ID(s):: OSTI ID: 1417069

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 97; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Fingerprints of an orbital-selective Mott phase in the block magnetic state of BaFe2Se3 ladders Patel, N. D.; Nocera, A.; Alvarez, G. Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0155-3	journal	June 2019
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Fingerprints of an Exotic Orbital-Selective Mott Phase in the Block Magnetic State of BaFe$_2$Se$_3$ Ladders Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo arXiv https://doi.org/10.48550/arxiv.1807.10419	text	January 2018

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