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Title: Sequential structural and antiferromagnetic transitions in BaFe 2 Se 3 under pressure

Abstract

We present the discovery of superconductivity in the two-leg ladder compound BaFe 2S 3 has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductor family. However, in this 123 series, BaFe 2Se 3 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 BaFe 2Se 3 at high pressure [J. Ying et al., Phys. Rev. B 95, 241109(R) (2017)]. In this paper, we report a first-principles study of BaFe 2Se 3. Our analysis unveils a variety of qualitative differences between BaFe 2S 3 and BaFe 2Se 3, 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 atmore » 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 BaFe 2Se 3 and BaFe 2S 3: 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.« less

Authors:
 [1];  [1];  [1];  [2];  [1]
  1. Southeast Univ., Nanjing (China). School of Physics
  2. 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
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1422584
Alternate Identifier(s):
OSTI ID: 1417069
Grant/Contract Number:  
AC05-00OR22725; KYCX17_0047
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., and Dong, Shuai. Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.045119.
Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., & Dong, Shuai. Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure. United States. https://doi.org/10.1103/PhysRevB.97.045119
Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., and Dong, Shuai. Tue . "Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure". United States. https://doi.org/10.1103/PhysRevB.97.045119. https://www.osti.gov/servlets/purl/1422584.
@article{osti_1422584,
title = {Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure},
author = {Zhang, Yang and Lin, Ling-Fang and Zhang, Jun-Jie and Dagotto, Elbio R. and Dong, Shuai},
abstractNote = {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.},
doi = {10.1103/PhysRevB.97.045119},
url = {https://www.osti.gov/biblio/1422584}, journal = {Physical Review B},
issn = {2469-9950},
number = 4,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


The synthesis, and crystal and magnetic structure of the iron selenide BaFe 2 Se 3 with possible superconductivity at T c = 11 K
journal, September 2011


Ab initio downfolding study of the iron-based ladder superconductor BaFe 2 S 3
journal, August 2015


Block Magnetic Excitations in the Orbitally Selective Mott Insulator BaFe 2 Se 3
journal, July 2015


Magnetic Precursor of the Pressure-Induced Superconductivity in Fe-Ladder Compounds
journal, July 2016


Pressure-induced superconductivity in the iron-based ladder material BaFe2S3
journal, July 2015


Magnetic states of the two-leg-ladder alkali metal iron selenides A Fe 2 Se 3
journal, January 2013


Dichotomy between Large Local and Small Ordered Magnetic Moments in Iron-Based Superconductors
journal, May 2010


A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Block magnetism coupled with local distortion in the iron-based spin-ladder compound BaFe 2 Se 3
journal, February 2012


Spin waves and magnetic exchange interactions in the spin-ladder compound RbFe 2 Se 3
journal, July 2016


Block antiferromagnetism and possible ferroelectricity in KFe 2 Se 2
journal, September 2016


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Superconductivity in iron compounds
journal, December 2011


Iron displacements and magnetoelastic coupling in the antiferromagnetic spin-ladder compound BaFe 2 Se 3
journal, November 2011


Giant spin-driven ferroelectric polarization in TbMnO3 under high pressure
journal, September 2014


BaFe 2 S e 3 : A High T C Magnetic Multiferroic with Large Ferrielectric Polarization
journal, October 2014


A key role for unusual spin dynamics in ferropnictides
journal, December 2008


Antiferromagnetic order and spin dynamics in iron-based superconductors
journal, August 2015


Resonant inelastic x-ray scattering at the Fe L 3 edge of the one-dimensional chalcogenide BaFe 2 Se 3
journal, October 2013


Stripelike magnetism in a mixed-valence insulating state of the Fe-based ladder compound CsFe 2 Se 3
journal, June 2012


Superconductivity in the Ladder Material Sr 0.4 Ca 13.6 Cu 24 O 41.84
journal, September 1996


Two spatially separated phases in semiconducting Rb 0.8 Fe 1.5 S 2
journal, September 2014


Anisotropy in BaFe 2 Se 3 single crystals with double chains of FeSe tetrahedra
journal, December 2011


Pairing tendencies in a two-orbital Hubbard model in one dimension
journal, July 2017


Spin glass and semiconducting behavior in one-dimensional BaFe 2 δ Se 3 ( δ 0.2 ) crystals
journal, December 2011


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Strong ferromagnetic exchange interaction under ambient pressure in BaFe 2 S 3
journal, February 2017


Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011


A Novel Large Moment Antiferromagnetic Order in K 0.8 Fe 1.6 Se 2 Superconductor
journal, August 2011


Interplay of magnetism and superconductivity in the compressed Fe-ladder compound BaFe 2 Se 3
journal, June 2017


Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS
journal, August 2017


Pressure-Induced Mott Transition Followed by a 24-K Superconducting Phase in BaFe 2 S 3
journal, December 2015


Orbital-selective magnetism in the spin-ladder iron selenides Ba 1 x K x Fe 2 Se 3
journal, May 2012


High-temperature superconductivity in iron pnictides and chalcogenides
journal, March 2016


Magnetism and its microscopic origin in iron-based high-temperature superconductors
journal, October 2012


Neutron diffraction and the electronic properties of BaFe 2 Se 3
journal, December 2015


Effects of stoichiometry and substitution in quasi-one-dimensional iron chalcogenide BaFe 2 S 3
journal, November 2015


Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


First-principles study of magnetic properties in Fe-ladder compound BaFe 2 S 3
journal, August 2015


Phase separation and magnetic order in K-doped iron selenide superconductor
journal, November 2011


    Works referencing / citing this record:

    Iron-Based Chalcogenide Spin Ladder BaFe2X3 (X = Se,S)
    journal, November 2019


    Spin dynamics of the block orbital-selective Mott phase
    journal, September 2018


    Fingerprints of an orbital-selective Mott phase in the block magnetic state of BaFe2Se3 ladders
    journal, June 2019


    New iron-based multiferroics with improper ferroelectricity
    journal, May 2018


    Spin interactions and magnetic order in the iron oxychalcogenides BaFe 2 Q 2 O ( Q = S and Se )
    journal, July 2019


    Magnetic states of iron-based two-leg ladder tellurides
    journal, November 2019


    Robust block magnetism in the spin ladder compound BaFe 2 Se 3 under hydrostatic pressure
    journal, December 2019


    Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe 2 S 3 under pressure
    journal, November 2018


    Polar state induced by block-type lattice distortions in BaFe 2 Se 3 with quasi-one-dimensional ladder structure
    journal, June 2019