Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors

Borisov, Vladislav; Fernandes, Rafael M.; Valentí, Roser

doi:10.1103/physrevlett.123.146402

Title: Evolution from B_{2_g} Nematics to B_{1_g} Nematics in Heavily Hole-Doped Iron-Based Superconductors

Abstract

Recent experiments reported an unusual nematic behavior of heavily hole-doped pnictides AFe₂As₂, with alkali A = Rb, Cs. In contrast to the B_{2_g} nematic order of the parent AeFe₂As₂ compounds (with alkaline earth Ae = Sr, Ba), characterized by unequal nearest-neighbor Fe-Fe bonds, in the hole-doped systems nematic order is observed in the B_{1_g} channel, characterized by unequal next-nearest-neighbor Fe-Fe (diagonal Fe-As-Fe) bonds. In this Letter, using density functional theory, we attribute this behavior to the evolution of the magnetic ground state along the series Ae_1–xA_xFe₂As₂, from single stripes for small x to double stripes for large x. Our simulations using the reduced Stoner theory show that fluctuations of Fe moments are essential for the stability of the double-stripe configuration. Furthermore, we propose that the change in the nature of the magnetic ground state is responsible for the change in the symmetry of the vestigial nematic order that it supports.

Authors:

^[1]; Fernandes, Rafael M. ^[2]; Valentí, Roser ^[1]

Goethe Univ., Frankfurt (Germany)
Univ. of Minnesota, Minneapolis, MN (United States)

Publication Date:: Mon Sep 30 00:00:00 EDT 2019

Research Org.:: Univ. of Minnesota, Minneapolis, MN (United States)

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

OSTI Identifier:: 1611768

Grant/Contract Number:: SC0012336

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 123; Journal Issue: 14; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Physics; Nematic order; Iron-based superconductors; Pnictides; Density functional theory

Citation Formats


                    Borisov, Vladislav, Fernandes, Rafael M., and Valentí, Roser. Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors.  United States: N. p., 2019. 
Web.  doi:10.1103/physrevlett.123.146402.

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                    Borisov, Vladislav, Fernandes, Rafael M., & Valentí, Roser. Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors.  United States.  https://doi.org/10.1103/physrevlett.123.146402

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                    Borisov, Vladislav, Fernandes, Rafael M., and Valentí, Roser. Mon .  
"Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors".  United States.  https://doi.org/10.1103/physrevlett.123.146402.  https://www.osti.gov/servlets/purl/1611768.

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@article{osti_1611768,

  title        = {Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors},

  author       = {Borisov, Vladislav and Fernandes, Rafael M. and Valentí, Roser},

  abstractNote = {Recent experiments reported an unusual nematic behavior of heavily hole-doped pnictides AFe2As2, with alkali A = Rb, Cs. In contrast to the B2g nematic order of the parent AeFe2As2 compounds (with alkaline earth Ae = Sr, Ba), characterized by unequal nearest-neighbor Fe-Fe bonds, in the hole-doped systems nematic order is observed in the B1g channel, characterized by unequal next-nearest-neighbor Fe-Fe (diagonal Fe-As-Fe) bonds. In this Letter, using density functional theory, we attribute this behavior to the evolution of the magnetic ground state along the series Ae1–xAxFe2As2, from single stripes for small x to double stripes for large x. Our simulations using the reduced Stoner theory show that fluctuations of Fe moments are essential for the stability of the double-stripe configuration. Furthermore, we propose that the change in the nature of the magnetic ground state is responsible for the change in the symmetry of the vestigial nematic order that it supports.},

  doi          = {10.1103/physrevlett.123.146402},

  journal      = {Physical Review Letters},

  number       = 14,

  volume       = 123,

  place        = {United States},

  year         = {Mon Sep 30 00:00:00 EDT 2019},

  month        = {Mon Sep 30 00:00:00 EDT 2019}

}

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Ishida, Kousuke; Tsujii, Masaya; Hosoi, Suguru
Proceedings of the National Academy of Sciences, Vol. 117, Issue 12
DOI: 10.1073/pnas.1909172117

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Title: Evolution from B2g Nematics to B1g Nematics in Heavily Hole-Doped Iron-Based Superconductors

Abstract

Citation Formats

Electronic nematic susceptibility of iron-based superconductors journal, January 2016

Materials and Novel Superconductivity in Iron Pnictide Superconductors journal, March 2011

Generalized Gradient Approximation Made Simple journal, October 1996

Ising and spin orders in the iron-based superconductors journal, July 2008

Origin of diverse nematic orders in Fe-based superconductors: 45 ∘ rotated nematicity in A Fe 2 As 2 ( A = Cs , Rb ) journal, July 2019

Neutron-Diffraction Measurements of Magnetic Order and a Structural Transition in the Parent BaFe 2 As 2 Compound of FeAs-Based High-Temperature Superconductors journal, December 2008

Nematic State of Pnictides Stabilized by Interplay between Spin, Orbital, and Lattice Degrees of Freedom journal, July 2013

Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds journal, July 2017

Pairing Mechanism in Fe-Based Superconductors journal, March 2012

Anisotropic Three-Dimensional Magnetism in CaFe 2 As 2 journal, November 2008

Scaling between Magnetic and Lattice Fluctuations in Iron Pnictide Superconductors journal, September 2013

Effect of magnetic frustration on nematicity and superconductivity in iron chalcogenides journal, August 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

Structural and magnetic phase transitions in the ternary iron arsenides SrFe 2 As 2 and EuFe 2 As 2 journal, October 2008

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

Magnetic order close to superconductivity in the iron-based layered LaO1-xF x FeAs systems journal, May 2008

Effect of external pressure on the Fe magnetic moment in undoped LaFeAsO from density functional theory: Proximity to a magnetic instability journal, January 2009

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Evidence of nematic order and nodal superconducting gap along [110] direction in RbFe2As2 journal, March 2019

Strong correlations, strong coupling, and s -wave superconductivity in hole-doped BaFe 2 As 2 single crystals journal, November 2016

FeAs-Based Superconductivity: A Case Study of the Effects of Transition Metal Doping on BaFe 2 As 2 journal, August 2010

Accounting for spin fluctuations beyond local spin density approximation in the density functional theory journal, August 2012

Structural and magnetic properties of CaFe 2 As 2 and BaFe 2 As 2 from first-principles density functional theory journal, March 2011

Intertwined Vestigial Order in Quantum Materials: Nematicity and Beyond journal, March 2019

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

What drives nematic order in iron-based superconductors? journal, January 2014

Theory of electron nematic order in LaFeAsO journal, June 2008

Evidence of Strong Correlations and Coherence-Incoherence Crossover in the Iron Pnictide Superconductor KFe 2 As 2 journal, July 2013

Preemptive nematic order, pseudogap, and orbital order in the iron pnictides journal, January 2012

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

Magnetic and structural transitions of SrFe2As2 at high pressure and low temperature journal, January 2014

Microscopic nature of correlations in multiorbital A Fe 2 As 2 ( A = K , Rb , Cs ) : Hund's coupling versus Coulomb repulsion journal, November 2015

Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe 2 As 2 and BaFe 2 As 2 journal, March 2012

Double-stage nematic bond ordering above double stripe magnetism: Application to BaTi 2 Sb 2 O journal, May 2017

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

Strain-Driven Approach to Quantum Criticality in A Fe 2 As 2 with A = K , Rb, and Cs journal, June 2016

Magnetoelastic effects in iron telluride journal, March 2011

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

Lead palladium titanate: A room temperature nanoscale multiferroic thin film journal, February 2020

Structural and magnetic phase transitions in the ternary iron arsenides SrFe2As2 and EuFe2As2 text, January 2008

Anisotropic three-dimensional magnetism in CaFe2As2 text, January 2008

FeAs-based superconductivity: a case study of the effects of transition metal doping on BaFe2As2 text, January 2010

Magnetoelastic Effects in Iron Telluride text, January 2010

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides text, January 2011

Preemptive nematic order, pseudogap, and orbital order in the iron pnictides text, January 2011

Nematic State of the Pnictides Stabilized by the Interplay Between Spin, Orbital, and Lattice Degrees of Freedom text, January 2013

Scaling between magnetic and lattice fluctuations in iron-pnictide superconductors text, January 2013

Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2 text, January 2014

Possible Bicollinear Nematic State with Monoclinic Lattice Distortions in Iron Telluride Compounds text, January 2017

Evidence of nematic order and nodal superconducting gap along [110] direction in RbFe2As2 text, January 2018

Intertwined vestigial order in quantum materials: nematicity and beyond text, January 2018

Novel electronic nematicity in heavily hole-doped iron pnictide superconductors journal, March 2020

Title: Evolution from B_{2_g} Nematics to B_{1_g} Nematics in Heavily Hole-Doped Iron-Based Superconductors

Electronic nematic susceptibility of iron-based superconductors
journal, January 2016

Materials and Novel Superconductivity in Iron Pnictide Superconductors
journal, March 2011

Generalized Gradient Approximation Made Simple
journal, October 1996

Ising and spin orders in the iron-based superconductors
journal, July 2008

Origin of diverse nematic orders in Fe-based superconductors: $45^{\circ}$ rotated nematicity in $A {Fe}_{2} {As}_{2} (A = Cs, Rb)$
journal, July 2019

Neutron-Diffraction Measurements of Magnetic Order and a Structural Transition in the Parent ${BaFe}_{2} {As}_{2}$ Compound of FeAs-Based High-Temperature Superconductors
journal, December 2008

Nematic State of Pnictides Stabilized by Interplay between Spin, Orbital, and Lattice Degrees of Freedom
journal, July 2013

Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds
journal, July 2017

Pairing Mechanism in Fe-Based Superconductors
journal, March 2012

Anisotropic Three-Dimensional Magnetism in ${CaFe}_{2} {As}_{2}$
journal, November 2008

Scaling between Magnetic and Lattice Fluctuations in Iron Pnictide Superconductors
journal, September 2013

Effect of magnetic frustration on nematicity and superconductivity in iron chalcogenides
journal, August 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

Structural and magnetic phase transitions in the ternary iron arsenides SrFe ₂ As ₂ and EuFe ₂ As ₂
journal, October 2008

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

Magnetic order close to superconductivity in the iron-based layered LaO1-xF x FeAs systems
journal, May 2008

Effect of external pressure on the Fe magnetic moment in undoped LaFeAsO from density functional theory: Proximity to a magnetic instability
journal, January 2009

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Evidence of nematic order and nodal superconducting gap along [110] direction in RbFe2As2
journal, March 2019

Strong correlations, strong coupling, and $s$ -wave superconductivity in hole-doped ${BaFe}_{2} {As}_{2}$ single crystals
journal, November 2016

FeAs-Based Superconductivity: A Case Study of the Effects of Transition Metal Doping on BaFe ₂ As ₂
journal, August 2010

Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
journal, August 2012

Structural and magnetic properties of CaFe $_{2}$ As $_{2}$ and BaFe $_{2}$ As $_{2}$ from first-principles density functional theory
journal, March 2011

Intertwined Vestigial Order in Quantum Materials: Nematicity and Beyond
journal, March 2019

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

What drives nematic order in iron-based superconductors?
journal, January 2014

Theory of electron nematic order in LaFeAsO
journal, June 2008

Evidence of Strong Correlations and Coherence-Incoherence Crossover in the Iron Pnictide Superconductor ${KFe}_{2} {As}_{2}$
journal, July 2013

Preemptive nematic order, pseudogap, and orbital order in the iron pnictides
journal, January 2012

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

Magnetic and structural transitions of SrFe2As2 at high pressure and low temperature
journal, January 2014

Microscopic nature of correlations in multiorbital $A {Fe}_{2} {As}_{2}$ $(A = K, Rb, Cs)$ : Hund's coupling versus Coulomb repulsion
journal, November 2015

Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe $_{2}$ As $_{2}$ and BaFe $_{2}$ As $_{2}$
journal, March 2012

Double-stage nematic bond ordering above double stripe magnetism: Application to ${BaTi}_{2} {Sb}_{2} O$
journal, May 2017

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

Strain-Driven Approach to Quantum Criticality in $A {Fe}_{2} {As}_{2}$ with $A = K$ , Rb, and Cs
journal, June 2016

Magnetoelastic effects in iron telluride
journal, March 2011

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

Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020

Structural and magnetic phase transitions in the ternary iron arsenides SrFe2As2 and EuFe2As2
text, January 2008

Anisotropic three-dimensional magnetism in CaFe2As2
text, January 2008

FeAs-based superconductivity: a case study of the effects of transition metal doping on BaFe2As2
text, January 2010

Magnetoelastic Effects in Iron Telluride
text, January 2010

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
text, January 2011

Preemptive nematic order, pseudogap, and orbital order in the iron pnictides
text, January 2011

Nematic State of the Pnictides Stabilized by the Interplay Between Spin, Orbital, and Lattice Degrees of Freedom
text, January 2013

Scaling between magnetic and lattice fluctuations in iron-pnictide superconductors
text, January 2013

Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2
text, January 2014

Possible Bicollinear Nematic State with Monoclinic Lattice Distortions in Iron Telluride Compounds
text, January 2017

Evidence of nematic order and nodal superconducting gap along [110] direction in RbFe2As2
text, January 2018

Intertwined vestigial order in quantum materials: nematicity and beyond
text, January 2018

Novel electronic nematicity in heavily hole-doped iron pnictide superconductors
journal, March 2020