Intertwined charge, spin, and pairing orders in doped iron ladders

Pandey, Bradraj; Soni, Rahul; Lin, Ling-Fang; Alvarez, Gonzalo; Dagotto, Elbio

doi:10.1103/physrevb.103.214513

Title: Intertwined charge, spin, and pairing orders in doped iron ladders

Abstract

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, amore »« less

Authors:

^[1];

^[2];

^[3]; Dagotto, Elbio ^[1]

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

Publication Date:: Tue Jun 15 00:00:00 EDT 2021

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

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

OSTI Identifier:: 1807213

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 103; Journal Issue: 21; 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; Magnetism; Superconductivity; Iron-based superconductors; Density matrix renormalization group

Citation Formats


                    Pandey, Bradraj, Soni, Rahul, Lin, Ling-Fang, Alvarez, Gonzalo, and Dagotto, Elbio. Intertwined charge, spin, and pairing orders in doped iron ladders.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.103.214513.

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                    Pandey, Bradraj, Soni, Rahul, Lin, Ling-Fang, Alvarez, Gonzalo, & Dagotto, Elbio. Intertwined charge, spin, and pairing orders in doped iron ladders.  United States.  https://doi.org/10.1103/physrevb.103.214513

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                    Pandey, Bradraj, Soni, Rahul, Lin, Ling-Fang, Alvarez, Gonzalo, and Dagotto, Elbio. Tue .  
"Intertwined charge, spin, and pairing orders in doped iron ladders".  United States.  https://doi.org/10.1103/physrevb.103.214513.  https://www.osti.gov/servlets/purl/1807213.

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@article{osti_1807213,

  title        = {Intertwined charge, spin, and pairing orders in doped iron ladders},

  author       = {Pandey, Bradraj and Soni, Rahul and Lin, Ling-Fang and Alvarez, Gonzalo and Dagotto, Elbio},

  abstractNote = {Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such a scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.},

  doi          = {10.1103/physrevb.103.214513},

  journal      = {Physical Review B},

  number       = 21,

  volume       = 103,

  place        = {United States},

  year         = {Tue Jun 15 00:00:00 EDT 2021},

  month        = {Tue Jun 15 00:00:00 EDT 2021}

}

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Using the Density Matrix Renormalization Group and two-leg ladders, we investigate an electronic two-orbital Hubbard model including plaquette-diagonal hopping amplitudes. Our goal is to search for regimes where charges added to the undoped state form pairs, presumably a precursor of a superconducting state. For the electronic density {rho}=2, i.e., the undoped limit, our investigations show a robust ({pi},0) antiferromagnetic ground state, as in previous investigations. Doping away from {rho}=2 and for large values of the Hund coupling J, a ferromagnetic region is found to be stable. Moreover, when the interorbital on-site Hubbard repulsion is smaller than the Hund coupling, i.e.,more »« less
https://doi.org/10.1103/PhysRevB.81.085106

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Title: Intertwined charge, spin, and pairing orders in doped iron ladders

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Citation Formats

Unveiling New Magnetic Phases of Undoped and Doped Manganites journal, June 2003

Projector augmented-wave method journal, December 1994

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

Hole and pair structures in the t-J model journal, March 1997

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

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

Spin-gap proximity effect mechanism of high-temperature superconductivity journal, September 1997

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Evidence for Strong Itinerant Spin Fluctuations in the Normal State of CeFeAsO 0.89 F 0.11 Iron-Oxypnictide Superconductors journal, December 2008

Superconductivity in a model of two Hubbard chains coupled with ferromagnetic exchange interaction journal, June 2008

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

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

Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting LaFeAsO 1 − x F x journal, August 2008

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

The density matrix renormalization group for strongly correlated electron systems: A generic implementation journal, September 2009

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

The electronic phase diagram of the LaO1−xFxFeAs superconductor journal, February 2009

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

Superconductivity in the iron selenide K x Fe 2 Se 2 ( 0 ≤ x ≤ 1.0 ) journal, November 2010

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

Density matrix formulation for quantum renormalization groups journal, November 1992

Doped Stripes in Models for the Cuprates Emerging from the One-Hole Properties of the Insulator journal, June 2000

High-temperature superconductivity in iron-based materials journal, August 2010

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

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

Superconductivity Tuned by the Iron Vacancy Order in K x Fe 2− y Se 2 journal, February 2013

Superconductivity at 41 K and Its Competition with Spin-Density-Wave Instability in Layered CeO 1 − x F x FeAs journal, June 2008

Constructing quasiparticle operators in strongly correlated systems journal, April 1991

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders journal, November 2017

Gap symmetry and structure of Fe-based superconductors journal, October 2011

Superconductivity at 43 K in an iron-based layered compound LaO1-xFxFeAs journal, April 2008

Density Matrix Renormalization Group Study of the Striped Phase in the 2D t − J Model journal, February 1998

Superconductivity close to magnetic instability in Fe ( Se 1 − x Te x ) 0.82 journal, December 2008

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

Incommensurate Spin Fluctuations in Hole-Overdoped Superconductor KFe 2 As 2 journal, February 2011

Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems journal, March 2014

Mechanism of high-temperature superconductivity in a striped Hubbard model journal, June 2004

Superconductivity in ladders and coupled planes journal, March 1992

Superconductivity gets an iron boost journal, March 2010

Colloquium : Theory of intertwined orders in high temperature superconductors journal, May 2015

Superconductivity in the PbO-type structure -FeSe journal, September 2008

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

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

Fe-based superconductivity with T c =31 K bordering an antiferromagnetic insulator in (Tl,K) Fe x Se 2 journal, April 2011

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

Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors journal, July 2019

Coexistence of pairing tendencies and ferromagnetism in a doped two-orbital Hubbard model on two-leg ladders journal, February 2010

Iron-Based Layered Superconductor: LaOFeP journal, August 2006

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

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2 journal, July 2020

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

Indications of spin-charge separation at short distance and stripe formation in the extended t-J model on ladders and planes journal, December 2000

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

The Physics of Pair-Density Waves: Cuprate Superconductors and Beyond journal, March 2020

Optical Study of the Sr 1 4 − x Ca x Cu 24 O 41 System: Evidence for Hole-Doped Cu 2 O 3 Ladders journal, March 1997

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

Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor journal, January 2012

Emergence of superconductivity in doped multiorbital Hubbard chains journal, May 2020

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

Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe 2 Te 3 journal, April 2020

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

Magnetoelastic coupling in the phase diagram of Ba 1 − x K x Fe 2 As 2 as seen via neutron diffraction journal, May 2011

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

Block–spiral magnetism: An exotic type of frustrated order journal, June 2020

Unveiling New Magnetic Phases of Undoped and Doped Manganites
journal, June 2003

Projector augmented-wave method
journal, December 1994

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

Hole and pair structures in the t-J model
journal, March 1997

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

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

Spin-gap proximity effect mechanism of high-temperature superconductivity
journal, September 1997

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Evidence for Strong Itinerant Spin Fluctuations in the Normal State of ${CeFeAsO}_{0.89} F_{0.11}$ Iron-Oxypnictide Superconductors
journal, December 2008

Superconductivity in a model of two Hubbard chains coupled with ferromagnetic exchange interaction
journal, June 2008

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

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

Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting ${LaFeAsO}_{1 - x} F_{x}$
journal, August 2008

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

The density matrix renormalization group for strongly correlated electron systems: A generic implementation
journal, September 2009

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

The electronic phase diagram of the LaO1−xFxFeAs superconductor
journal, February 2009

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

Superconductivity in the iron selenide $K_{x} {Fe}_{2} {Se}_{2}$ $(0 \leq x \leq 1.0)$
journal, November 2010

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

Density matrix formulation for quantum renormalization groups
journal, November 1992

Doped Stripes in Models for the Cuprates Emerging from the One-Hole Properties of the Insulator
journal, June 2000

High-temperature superconductivity in iron-based materials
journal, August 2010

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

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

Superconductivity Tuned by the Iron Vacancy Order in K _x Fe _{2− y} Se ₂
journal, February 2013

Superconductivity at 41 K and Its Competition with Spin-Density-Wave Instability in Layered ${CeO}_{1 - x} F_{x} FeAs$
journal, June 2008

Constructing quasiparticle operators in strongly correlated systems
journal, April 1991

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders
journal, November 2017

Gap symmetry and structure of Fe-based superconductors
journal, October 2011

Superconductivity at 43 K in an iron-based layered compound LaO1-xFxFeAs
journal, April 2008

Density Matrix Renormalization Group Study of the Striped Phase in the 2D $t - J$ Model
journal, February 1998

Superconductivity close to magnetic instability in $Fe {({Se}_{1 - x} {Te}_{x})}_{0.82}$
journal, December 2008

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

Incommensurate Spin Fluctuations in Hole-Overdoped Superconductor ${KFe}_{2} {As}_{2}$
journal, February 2011

Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems
journal, March 2014

Mechanism of high-temperature superconductivity in a striped Hubbard model
journal, June 2004

Superconductivity in ladders and coupled planes
journal, March 1992

Superconductivity gets an iron boost
journal, March 2010

Colloquium : Theory of intertwined orders in high temperature superconductors
journal, May 2015

Superconductivity in the PbO-type structure -FeSe
journal, September 2008

Superconductivity in the Ladder Material Sr _0.4 Ca _13.6 Cu ₂₄ O _41.84
journal, September 1996

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

Fe-based superconductivity with T _c =31 K bordering an antiferromagnetic insulator in (Tl,K) Fe _x Se ₂
journal, April 2011

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

Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors
journal, July 2019

Coexistence of pairing tendencies and ferromagnetism in a doped two-orbital Hubbard model on two-leg ladders
journal, February 2010

Iron-Based Layered Superconductor: LaOFeP
journal, August 2006

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

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound ${Na}_{2} {FeSe}_{2}$
journal, July 2020

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

Indications of spin-charge separation at short distance and stripe formation in the extended t-J model on ladders and planes
journal, December 2000

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

The Physics of Pair-Density Waves: Cuprate Superconductors and Beyond
journal, March 2020

Optical Study of the ${Sr}_{14 - x} {Ca}_{x} {Cu}_{24} O_{41}$ System: Evidence for Hole-Doped ${Cu}_{2} O_{3}$ Ladders
journal, March 1997

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

Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor
journal, January 2012

Emergence of superconductivity in doped multiorbital Hubbard chains
journal, May 2020

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

Iron telluride ladder compounds: Predicting the structural and magnetic properties of ${BaFe}_{2} {Te}_{3}$
journal, April 2020

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

Magnetoelastic coupling in the phase diagram of Ba $_{1 - x}$ K $_{x}$ Fe $_{2}$ As $_{2}$ as seen via neutron diffraction
journal, May 2011

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

Block–spiral magnetism: An exotic type of frustrated order
journal, June 2020