Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)

Zhang, Yang; Lin, Lingfang; Zhang, Jun -Jie; Dagotto, Elbio; Dong, Shuai

doi:10.1103/PhysRevB.95.115154

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

Abstract

The recent discovery of superconductivity in BaFe₂S₃ has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based two-leg ladder superconductor, as opposed to the prevailing two-dimensional layered structures of the iron superconductor family. Once the hydrostatic pressure exceeds 11 GPa, BaFe₂S₃ changes from a semiconductor to a superconductor below 24 K. Although previous calculations correctly explained its ground-state magnetic state and electronic structure, the pressure-induced phase transition was not successfully reproduced. In this work, our first-principles calculations show that with increasing pressure the lattice constants as well as local magnetic moments are gradually suppressed, followed by a first-order magnetic transition at a critical pressure, with local magnetic moments dropping to zero suddenly. Our calculations suggest that the self-doping caused by electrons transferred from S to Fe may play a key role in this transition. The development of a nonmagnetic metallic phase at high pressure may pave the way to superconductivity. As extensions of this effort, two other 123-type iron chalcogenides, KFe₂S₃ and KFe₂Se₃, have also been investigated. KFe₂S₃ also displays a first-order transition with increasing pressure, but KFe₂Se₃ shows instead a second-order or weakly first-order transition. Here, the required pressures for KFe₂S₃ and KFe₂Se₃ tomore »« less

Authors:

Zhang, Yang ^[1]; Lin, Lingfang ^[1]; Zhang, Jun -Jie ^[1]; Dagotto, Elbio ^[2]; Dong, Shuai ^[1]

Southeast Univ., Nanjing (China)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Wed Mar 15 00:00:00 EDT 2017

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1350943

Alternate Identifier(s):: OSTI ID: 1349540

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 95; Journal Issue: 11; 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


                    Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, and Dong, Shuai. Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se).  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.115154.

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                    Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, & Dong, Shuai. Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se).  United States.  https://doi.org/10.1103/PhysRevB.95.115154

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                    Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, and Dong, Shuai. Wed .  
"Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)".  United States.  https://doi.org/10.1103/PhysRevB.95.115154.  https://www.osti.gov/servlets/purl/1350943.

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@article{osti_1350943,

  title        = {Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)},

  author       = {Zhang, Yang and Lin, Lingfang and Zhang, Jun -Jie and Dagotto, Elbio and Dong, Shuai},

  abstractNote = {The recent discovery of superconductivity in BaFe2S3 has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based two-leg ladder superconductor, as opposed to the prevailing two-dimensional layered structures of the iron superconductor family. Once the hydrostatic pressure exceeds 11 GPa, BaFe2S3 changes from a semiconductor to a superconductor below 24 K. Although previous calculations correctly explained its ground-state magnetic state and electronic structure, the pressure-induced phase transition was not successfully reproduced. In this work, our first-principles calculations show that with increasing pressure the lattice constants as well as local magnetic moments are gradually suppressed, followed by a first-order magnetic transition at a critical pressure, with local magnetic moments dropping to zero suddenly. Our calculations suggest that the self-doping caused by electrons transferred from S to Fe may play a key role in this transition. The development of a nonmagnetic metallic phase at high pressure may pave the way to superconductivity. As extensions of this effort, two other 123-type iron chalcogenides, KFe2S3 and KFe2Se3, have also been investigated. KFe2S3 also displays a first-order transition with increasing pressure, but KFe2Se3 shows instead a second-order or weakly first-order transition. Here, the required pressures for KFe2S3 and KFe2Se3 to quench the magnetism are higher than for BaFe2S3. Further experiments could confirm the predicted first-order nature of the transition in BaFe2S3 and KFe2S3, as well as the possible metallic/superconductivity state in other 123-type iron chalcogenides under high pressure.},

  doi          = {10.1103/PhysRevB.95.115154},

  journal      = {Physical Review B},

  number       = 11,

  volume       = 95,

  place        = {United States},

  year         = {Wed Mar 15 00:00:00 EDT 2017},

  month        = {Wed Mar 15 00:00:00 EDT 2017}

}

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Kobayashi, Kensuke; Maki, Sachiko; Murakami, Youichi
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Journal Article Patel, Niravkumar D. ; Nocera, Alberto ; Alvarez, Gonzalo ; ... - Physical Review B

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 withmore »« less
Cited by 31
https://doi.org/10.1103/PhysRevB.94.075119

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Correlated disorder-to-order crossover in the local structure of $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$

Journal Article Mangelis, P. ; Koch, R. J. ; Lei, H. ; ... - Physical Review B

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Cited by 4
https://doi.org/10.1103/PhysRevB.100.094108

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Title: 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 )

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Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling journal, September 2016

First-Principles Calculations of the Electronic Structure of Tetragonal α -FeTe and α -FeSe Crystals: Evidence for a Bicollinear Antiferromagnetic Order journal, April 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Itinerancy-Enhanced Quantum Fluctuation of Magnetic Moments in Iron-Based Superconductors journal, September 2015

Block antiferromagnetism and checkerboard charge ordering in the alkali-doped iron selenides R 1 − x Fe 2 − y Se 2 journal, March 2012

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

Unconventional electronic reconstruction in undoped ( Ba , Sr ) Fe 2 As 2 across the spin density wave transition journal, November 2009

Problems with reconciling density functional theory calculations with experiment in ferropnictides journal, August 2008

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology journal, November 2015

Structural Origin of the Anomalous Temperature Dependence of the Local Magnetic Moments in the CaFe 2 As 2 Family of Materials journal, January 2015

A grid-based Bader analysis algorithm without lattice bias journal, January 2009

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

Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K journal, March 2008

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

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

Surprises on the Way from One- to Two-Dimensional Quantum Magnets: The Ladder Materials journal, February 1996

Chalcogen-Height Dependent Magnetic Interactions and Magnetic Order Switching in FeSe x Te 1 − x journal, February 2010

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

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

The oxidation state of iron in some BaFeS phases: A Mössbauer and electrical resistivity investigation of Ba2FeS3, Ba7Fe6S14, Ba6Fe8S15, BaFe2S3, and Ba9Fe16S32 journal, February 1975

Analysis of spin-density wave conductivity spectra of iron pnictides in the framework of density functional theory journal, October 2010

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

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

Experiments on ladders reveal a complex interplay between a spin-gapped normal state and superconductivity journal, November 1999

Antiferromagnetic order and spin dynamics in iron-based superconductors 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

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

Magnetism in Fe-based superconductors journal, April 2010

Common Crystalline and Magnetic Structure of Superconducting A 2 Fe 4 Se 5 ( A = K , Rb , Cs , Tl ) Single Crystals Measured Using Neutron Diffraction journal, September 2011

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

Magnetic and Transport Properties of Ba 6 Fe 8 S 15 and BaFe 2 S 3 : Magnetoresistance in a Spin-Glass-Like Fe(II) System journal, November 2000

Correlated electrons in high-temperature superconductors journal, July 1994

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

Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe journal, September 2015

Crystal structures of CsFe2S3 and RbFe2S3: synthetic analogs of rasvumite KFe2S3 journal, June 2004

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

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

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

First-order magnetic and structural phase transitions in Fe 1 + y Se x Te 1 − x journal, February 2009

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

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

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

Unified Picture for Magnetic Correlations in Iron-Based Superconductors journal, September 2010

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

Striped Multiferroic Phase in Double-Exchange Model for Quarter-Doped Manganites journal, September 2009

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

Unified Picture for Magnetic Correlations in Iron-Based Superconductors text, January 2010

Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory text, January 2010

Superconductivity in Iron Compounds text, January 2011

Magnetism and its microscopic origin in iron-based high-temperature superconductors text, January 2012

Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe text, January 2015

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

Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology text, January 2015

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

Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling text, January 2016

Block antiferromagnetism and possible ferroelectricity in KFe$_2$Se$_2$ text, January 2016

Correlated Electrons in High Temperature Superconductors text, January 1993

Experiments on Ladders Reveal a Complex Interplay between a Spin-Gapped Normal State and Superconductivity text, January 1999

Crystal structure determination under high pressure in the iron-based ladder superconductor BaFe 2 S 3 journal, August 2018

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

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

Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling
journal, September 2016

First-Principles Calculations of the Electronic Structure of Tetragonal $α$ -FeTe and $α$ -FeSe Crystals: Evidence for a Bicollinear Antiferromagnetic Order
journal, April 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Itinerancy-Enhanced Quantum Fluctuation of Magnetic Moments in Iron-Based Superconductors
journal, September 2015

Block antiferromagnetism and checkerboard charge ordering in the alkali-doped iron selenides $R$ $_{1 - x}$ Fe $_{2 - y}$ Se $_{2}$
journal, March 2012

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

Unconventional electronic reconstruction in undoped $(Ba, Sr) {Fe}_{2} {As}_{2}$ across the spin density wave transition
journal, November 2009

Problems with reconciling density functional theory calculations with experiment in ferropnictides
journal, August 2008

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
journal, November 2015

Structural Origin of the Anomalous Temperature Dependence of the Local Magnetic Moments in the ${CaFe}_{2} {As}_{2}$ Family of Materials
journal, January 2015

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

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

Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K
journal, March 2008

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

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

Surprises on the Way from One- to Two-Dimensional Quantum Magnets: The Ladder Materials
journal, February 1996

Chalcogen-Height Dependent Magnetic Interactions and Magnetic Order Switching in ${FeSe}_{x} {Te}_{1 - x}$
journal, February 2010

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

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

The oxidation state of iron in some BaFeS phases: A Mössbauer and electrical resistivity investigation of Ba2FeS3, Ba7Fe6S14, Ba6Fe8S15, BaFe2S3, and Ba9Fe16S32
journal, February 1975

Analysis of spin-density wave conductivity spectra of iron pnictides in the framework of density functional theory
journal, October 2010

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

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

Experiments on ladders reveal a complex interplay between a spin-gapped normal state and superconductivity
journal, November 1999

Antiferromagnetic order and spin dynamics in iron-based superconductors
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

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

Magnetism in Fe-based superconductors
journal, April 2010

Common Crystalline and Magnetic Structure of Superconducting $A_{2} {Fe}_{4} {Se}_{5}$ ( $A = K, Rb, Cs, Tl$ ) Single Crystals Measured Using Neutron Diffraction
journal, September 2011

Spin glass and semiconducting behavior in one-dimensional BaFe $_{2 - δ}$ Se $_{3}$ ( $δ \approx 0.2)$ crystals
journal, December 2011

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

Magnetic and Transport Properties of Ba ₆ Fe ₈ S ₁₅ and BaFe ₂ S ₃ : Magnetoresistance in a Spin-Glass-Like Fe(II) System
journal, November 2000

Correlated electrons in high-temperature superconductors
journal, July 1994

A Novel Large Moment Antiferromagnetic Order in K _0.8 Fe _1.6 Se ₂ Superconductor
journal, August 2011

Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe
journal, September 2015

Crystal structures of CsFe2S3 and RbFe2S3: synthetic analogs of rasvumite KFe2S3
journal, June 2004

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

Pressure-Induced Mott Transition Followed by a 24-K Superconducting Phase in ${BaFe}_{2} S_{3}$
journal, December 2015

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

First-order magnetic and structural phase transitions in ${Fe}_{1 + y} {Se}_{x} {Te}_{1 - x}$
journal, February 2009

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

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

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

Unified Picture for Magnetic Correlations in Iron-Based Superconductors
journal, September 2010

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

Striped Multiferroic Phase in Double-Exchange Model for Quarter-Doped Manganites
journal, September 2009

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

Unified Picture for Magnetic Correlations in Iron-Based Superconductors
text, January 2010

Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
text, January 2010

Superconductivity in Iron Compounds
text, January 2011

Magnetism and its microscopic origin in iron-based high-temperature superconductors
text, January 2012

Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe
text, January 2015

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

Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
text, January 2015

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

Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling
text, January 2016

Block antiferromagnetism and possible ferroelectricity in KFe$_2$Se$_2$
text, January 2016

Correlated Electrons in High Temperature Superconductors
text, January 1993

Experiments on Ladders Reveal a Complex Interplay between a Spin-Gapped Normal State and Superconductivity
text, January 1999

Crystal structure determination under high pressure in the iron-based ladder superconductor BaFe ₂ S ₃
journal, August 2018

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