Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe2S3 under pressure

Zheng, Liangliang; Frandsen, Benjamin A.; Wu, Changwei; Yi, Ming; Wu, Shan; Huang, Qingzhen; Bourret-Courchesne, Edith; Simutis, G.; Khasanov, R.; Yao, Dao-Xin; Wang, Meng; Birgeneau, Robert J.

doi:10.1103/PhysRevB.98.180402

Title: Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material ${BaFe}_{2} S_{3}$ under pressure

Abstract

We report the recent discovery of pressure-induced superconductivity in BaFe₂S₃ and BaFe₂Se₃ has generated considerable interest in the 123-type iron chalcogenides. The structure of these materials features iron atoms arranged in quasi-one-dimensional ladders with either stripe-type or block-type antiferromagnetism at ambient pressure, constituting a new parent state for iron-based superconductivity in need of detailed study. Here, we report pressure-dependent neutron diffraction and muon spin relaxation/rotation measurements combined with first-principles calculations to investigate the structural, magnetic, and electronic properties of BaFe₂S₃ under pressure. The experimental results reveal a gradual enhancement of the stripe-type ordering temperature with increasing pressure up to 2.6 GPa and no observable change in the size of the ordered moment. The ab initio calculations suggest that the magnetism is highly sensitive to the Fe-S bond lengths and angles, clarifying discrepancies with previously published results. In contrast to our experimental observations, the calculations predict a reduction of the ordered moment with pressure. In conclusion, we suggest that the robustness of the stripe-type antiferromagnetism is due to strong electron correlations not fully considered in the calculations.

Authors:: Zheng, Liangliang; Frandsen, Benjamin A.; Wu, Changwei; Yi, Ming; Wu, Shan; Huang, Qingzhen; Bourret-Courchesne, Edith; Simutis, G.; Khasanov, R.; Yao, Dao-Xin; Wang, Meng; Birgeneau, Robert J.

Publication Date:: Thu Nov 01 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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

OSTI Identifier:: 1466723

Alternate Identifier(s):: OSTI ID: 1480887

Grant/Contract Number:: AC02-05CH11231; AC03-76SF008; AC02-05-CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 98; Journal Issue: 18; 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

Citation Formats


                    Zheng, Liangliang, Frandsen, Benjamin A., Wu, Changwei, Yi, Ming, Wu, Shan, Huang, Qingzhen, Bourret-Courchesne, Edith, Simutis, G., Khasanov, R., Yao, Dao-Xin, Wang, Meng, and Birgeneau, Robert J. Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe2S3 under pressure.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.180402.

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                    Zheng, Liangliang, Frandsen, Benjamin A., Wu, Changwei, Yi, Ming, Wu, Shan, Huang, Qingzhen, Bourret-Courchesne, Edith, Simutis, G., Khasanov, R., Yao, Dao-Xin, Wang, Meng, & Birgeneau, Robert J. Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe2S3 under pressure.  United States.  https://doi.org/10.1103/PhysRevB.98.180402

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                    Zheng, Liangliang, Frandsen, Benjamin A., Wu, Changwei, Yi, Ming, Wu, Shan, Huang, Qingzhen, Bourret-Courchesne, Edith, Simutis, G., Khasanov, R., Yao, Dao-Xin, Wang, Meng, and Birgeneau, Robert J. Thu .  
"Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe2S3 under pressure".  United States.  https://doi.org/10.1103/PhysRevB.98.180402.  https://www.osti.gov/servlets/purl/1466723.

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@article{osti_1466723,

  title        = {Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe2S3 under pressure},

  author       = {Zheng, Liangliang and Frandsen, Benjamin A. and Wu, Changwei and Yi, Ming and Wu, Shan and Huang, Qingzhen and Bourret-Courchesne, Edith and Simutis, G. and Khasanov, R. and Yao, Dao-Xin and Wang, Meng and Birgeneau, Robert J.},

  abstractNote = {We report the recent discovery of pressure-induced superconductivity in BaFe2S3 and BaFe2Se3 has generated considerable interest in the 123-type iron chalcogenides. The structure of these materials features iron atoms arranged in quasi-one-dimensional ladders with either stripe-type or block-type antiferromagnetism at ambient pressure, constituting a new parent state for iron-based superconductivity in need of detailed study. Here, we report pressure-dependent neutron diffraction and muon spin relaxation/rotation measurements combined with first-principles calculations to investigate the structural, magnetic, and electronic properties of BaFe2S3 under pressure. The experimental results reveal a gradual enhancement of the stripe-type ordering temperature with increasing pressure up to 2.6 GPa and no observable change in the size of the ordered moment. The ab initio calculations suggest that the magnetism is highly sensitive to the Fe-S bond lengths and angles, clarifying discrepancies with previously published results. In contrast to our experimental observations, the calculations predict a reduction of the ordered moment with pressure. In conclusion, we suggest that the robustness of the stripe-type antiferromagnetism is due to strong electron correlations not fully considered in the calculations.},

  doi          = {10.1103/PhysRevB.98.180402},

  journal      = {Physical Review B},

  number       = 18,

  volume       = 98,

  place        = {United States},

  year         = {Thu Nov 01 00:00:00 EDT 2018},

  month        = {Thu Nov 01 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

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

Wu, Shan; Frandsen, Benjamin A.; Wang, Meng
Journal of Superconductivity and Novel Magnetism, Vol. 33, Issue 1
DOI: 10.1007/s10948-019-05304-4

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Title: Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material BaFe 2 S 3 under pressure

Abstract

Citation Formats

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

Generalized Gradient Approximation Made Simple journal, October 1996

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model journal, May 2018

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

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, August 2016

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

Coexistence of localized and itinerant electrons in BaFe 2 X 3 ( X = S and Se) revealed by photoemission spectroscopy journal, January 2015

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

Recent advances in magnetic structure determination by neutron powder diffraction journal, October 1993

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

Lattice dynamics of BaFe 2 X 3 ( X = S , Se ) compounds journal, February 2015

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

Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders A Fe 2 X 3 ( A = Ba , K ; X = S , Se ) journal, March 2017

Low-energy microscopic models for iron-based superconductors: a review journal, November 2016

Orbital order and fluctuations in the two-leg ladder materials BaFe 2 X 3 ( X = S and Se) and CsFe 2 Se 3 journal, September 2017

Iron-based superconductors: Current status of materials and pairing mechanism journal, July 2015

Musrfit: A Free Platform-Independent Framework for μSR Data Analysis journal, January 2012

Interplay of magnetism and superconductivity in the compressed Fe-ladder compound BaFe 2 Se 3 journal, June 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-based materials journal, August 2010

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

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

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

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

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

Sequential structural and antiferromagnetic transitions in BaFe 2 Se 3 under pressure journal, January 2018

The crystal chemistry of phases in the BaFeS and Se systems journal, July 1972

Colloquium : The unexpected properties of alkali metal iron selenide superconductors journal, May 2013

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides journal, October 2010

The synthesis, and crystal and magnetic structure of the iron selenide BaFe 2 Se 3 with possible superconductivity at T c = 11 K journal, January 2012

Musrfit: a free platform-independent framework for μSR data analysis text, January 2012

High-temperature superconductivity in iron-based materials text, January 2010

Antiferromagnetic order and spin dynamics in iron-based superconductors text, January 2015

High Temperature Superconductivity in Iron Pnictides and Chalcogenides text, January 2016

The magnetic precursor of the pressure-induced superconductivity in Fe-ladder compound text, January 2016

Low-energy microscopic models for iron-based superconductors: a review text, January 2016

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model text, January 2018

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

Title: Gradual enhancement of stripe-type antiferromagnetism in the spin-ladder material ${BaFe}_{2} S_{3}$ under pressure

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model
journal, May 2018

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

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, August 2016

Two spatially separated phases in semiconducting ${Rb}_{0.8} {Fe}_{1.5} S_{2}$
journal, September 2014

Coexistence of localized and itinerant electrons in ${BaFe}_{2} X_{3}$ $(X = S$ and Se) revealed by photoemission spectroscopy
journal, January 2015

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

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

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

Lattice dynamics of ${BaFe}_{2} X_{3} (X = S, Se)$ compounds
journal, February 2015

Strong ferromagnetic exchange interaction under ambient pressure in ${BaFe}_{2} S_{3}$
journal, February 2017

Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders $A {Fe}_{2} X_{3}$ ( $A = Ba, K$ ; $X = S, Se$ )
journal, March 2017

Low-energy microscopic models for iron-based superconductors: a review
journal, November 2016

Orbital order and fluctuations in the two-leg ladder materials ${BaFe}_{2} X_{3}$ ( $X = S$ and Se) and ${CsFe}_{2} {Se}_{3}$
journal, September 2017

Iron-based superconductors: Current status of materials and pairing mechanism
journal, July 2015

Musrfit: A Free Platform-Independent Framework for μSR Data Analysis
journal, January 2012

Interplay of magnetism and superconductivity in the compressed Fe-ladder compound ${BaFe}_{2} {Se}_{3}$
journal, June 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-based materials
journal, August 2010

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

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

${BaFe}_{2} S e_{3}$ : A High $T_{C}$ Magnetic Multiferroic with Large Ferrielectric Polarization
journal, October 2014

Effects of stoichiometry and substitution in quasi-one-dimensional iron chalcogenide ${BaFe}_{2} S_{3}$
journal, November 2015

First-principles study of magnetic properties in Fe-ladder compound $BaFe_{2} S_{3}$
journal, August 2015

Sequential structural and antiferromagnetic transitions in ${BaFe}_{2} {Se}_{3}$ under pressure
journal, January 2018

The crystal chemistry of phases in the BaFeS and Se systems
journal, July 1972

Colloquium : The unexpected properties of alkali metal iron selenide superconductors
journal, May 2013

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010

The synthesis, and crystal and magnetic structure of the iron selenide BaFe ₂ Se ₃ with possible superconductivity at T _c = 11 K
journal, January 2012

Musrfit: a free platform-independent framework for μSR data analysis
text, January 2012

High-temperature superconductivity in iron-based materials
text, January 2010

Antiferromagnetic order and spin dynamics in iron-based superconductors
text, January 2015

High Temperature Superconductivity in Iron Pnictides and Chalcogenides
text, January 2016

The magnetic precursor of the pressure-induced superconductivity in Fe-ladder compound
text, January 2016

Low-energy microscopic models for iron-based superconductors: a review
text, January 2016

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model
text, January 2018

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