Pressure-Induced Collapse of Magnetic Order in Jarosite

Klein, Ryan  A.; Walsh, James P. S.; Clarke, Samantha  M.; Liu, Zhenxian; Alp, E. Ercan; Bi, Wenli; Meng, Yue; Altman, Alison  B.; Chow, Paul; Xiao, Yuming; Norman, M. R.; Rondinelli, James  M.; Jacobsen, Steven  D.; Puggioni, Danilo; Freedman, Danna E.

doi:10.1103/physrevlett.125.077202

Title: Pressure-Induced Collapse of Magnetic Order in Jarosite

Abstract

We report a pressure-induced phase transition in the frustrated kagomé material jarosite at $~ 45 GPa$ , which leads to the disappearance of magnetic order. Using a suite of experimental techniques, we characterize the structural, electronic, and magnetic changes in jarosite through this phase transition. Synchrotron powder x-ray diffraction and Fourier transform infrared spectroscopy experiments, analyzed in aggregate with the results from density functional theory calculations, indicate that the material changes from a $R \bar{3} m$ structure to a structure with a $R \bar{3} c$ space group. The resulting phase features a rare twisted kagomé lattice in which the integrity of the equilateral ${Fe}^{3 +}$ triangles persists. Based on symmetry arguments we hypothesize that the resulting structural changes alter the magnetic interactions to favor a possible quantum paramagnetic phase at high pressure.

Authors:

^[1]; Walsh, James P. S. ^[1]; Clarke, Samantha M. ^[2]; Liu, Zhenxian ^[3]; Alp, E. Ercan ^[4]; Bi, Wenli ^[5]; Meng, Yue ^[6]; Altman, Alison B. ^[1]; Chow, Paul ^[6]; Xiao, Yuming ^[6]; Norman, M. R. ^[4]; Rondinelli, James M. ^[1];

^[1];

^[1]; Freedman, Danna E. ^[1]

Northwestern University, Evanston, IL (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
University of Illinois, Chicago, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
University of Alabama, Birmingham, AL (United States)
Argonne National Laboratory (ANL), Lemont, IL (United States)

Publication Date:: Thu Aug 13 00:00:00 EDT 2020

Research Org.:: University of Illinois, Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1650655

Alternate Identifier(s):: OSTI ID: 1660736; OSTI ID: 1662035

Report Number(s):: LLNL-JRNL-807945
Journal ID: ISSN 0031-9007; TRN: US2203040

Grant/Contract Number:: NA0003975; AC52-07NA27344; AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 125; Journal Issue: 7; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Density of states; Exotic phases of matter; Frustrated magnetism; Magnetic anisotropy; Magnetic coupling; Magnetic interactions; Magnetic order; Magnetic phase transitions; Magnetic susceptibility; Magnetism; Phase transitions; Quantum phase transitions; Spin liquid

Citation Formats


                    Klein, Ryan  A., Walsh, James P. S., Clarke, Samantha  M., Liu, Zhenxian, Alp, E. Ercan, Bi, Wenli, Meng, Yue, Altman, Alison  B., Chow, Paul, Xiao, Yuming, Norman, M. R., Rondinelli, James  M., Jacobsen, Steven  D., Puggioni, Danilo, and Freedman, Danna E. Pressure-Induced Collapse of Magnetic Order in Jarosite.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevlett.125.077202.

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                    Klein, Ryan  A., Walsh, James P. S., Clarke, Samantha  M., Liu, Zhenxian, Alp, E. Ercan, Bi, Wenli, Meng, Yue, Altman, Alison  B., Chow, Paul, Xiao, Yuming, Norman, M. R., Rondinelli, James  M., Jacobsen, Steven  D., Puggioni, Danilo, & Freedman, Danna E. Pressure-Induced Collapse of Magnetic Order in Jarosite.  United States.  https://doi.org/10.1103/physrevlett.125.077202

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                    Klein, Ryan  A., Walsh, James P. S., Clarke, Samantha  M., Liu, Zhenxian, Alp, E. Ercan, Bi, Wenli, Meng, Yue, Altman, Alison  B., Chow, Paul, Xiao, Yuming, Norman, M. R., Rondinelli, James  M., Jacobsen, Steven  D., Puggioni, Danilo, and Freedman, Danna E. Thu .  
"Pressure-Induced Collapse of Magnetic Order in Jarosite".  United States.  https://doi.org/10.1103/physrevlett.125.077202.  https://www.osti.gov/servlets/purl/1650655.

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@article{osti_1650655,

  title        = {Pressure-Induced Collapse of Magnetic Order in Jarosite},

  author       = {Klein, Ryan  A. and Walsh, James P. S. and Clarke, Samantha  M. and Liu, Zhenxian and Alp, E. Ercan and Bi, Wenli and Meng, Yue and Altman, Alison  B. and Chow, Paul and Xiao, Yuming and Norman, M. R. and Rondinelli, James  M. and Jacobsen, Steven  D. and Puggioni, Danilo and Freedman, Danna E.},

  abstractNote = {We report a pressure-induced phase transition in the frustrated kagomé material jarosite at ~45 GPa, which leads to the disappearance of magnetic order. Using a suite of experimental techniques, we characterize the structural, electronic, and magnetic changes in jarosite through this phase transition. Synchrotron powder x-ray diffraction and Fourier transform infrared spectroscopy experiments, analyzed in aggregate with the results from density functional theory calculations, indicate that the material changes from a R3¯m structure to a structure with a R3¯c space group. The resulting phase features a rare twisted kagomé lattice in which the integrity of the equilateral Fe3+ triangles persists. Based on symmetry arguments we hypothesize that the resulting structural changes alter the magnetic interactions to favor a possible quantum paramagnetic phase at high pressure.},

  doi          = {10.1103/physrevlett.125.077202},

  journal      = {Physical Review Letters},

  number       = 7,

  volume       = 125,

  place        = {United States},

  year         = {Thu Aug 13 00:00:00 EDT 2020},

  month        = {Thu Aug 13 00:00:00 EDT 2020}

}

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

Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
Physical Review B, Vol. 49, Issue 23
DOI: 10.1103/PhysRevB.49.16223

Tunnelling and zero-point motion in high-pressure ice
journal, March 1998

Benoit, Magali; Marx, Dominik; Parrinello, Michele
Nature, Vol. 392, Issue 6673
DOI: 10.1038/32609

Nuclear resonant spectroscopy
journal, January 2004

Sturhahn, Wolfgang
Journal of Physics: Condensed Matter, Vol. 16, Issue 5
DOI: 10.1088/0953-8984/16/5/009

Whole powder pattern decomposition methods and applications: A retrospection
journal, December 2005

Le Bail, Armel
Powder Diffraction, Vol. 20, Issue 4
DOI: 10.1154/1.2135315

Discovery of FeBi ₂
journal, October 2016

Walsh, James P. S.; Clarke, Samantha M.; Meng, Yue
ACS Central Science, Vol. 2, Issue 11
DOI: 10.1021/acscentsci.6b00287

Reassigning Hydrogen-Bond Centering in Dense Ice
journal, September 2002

Benoit, Magali; Romero, Aldo H.; Marx, Dominik
Physical Review Letters, Vol. 89, Issue 14
DOI: 10.1103/PhysRevLett.89.145501

Metamaterial-based devices at millimetre and sub-millimetre wavelengths
conference, September 2006

Lippens, D.
2006 European Microwave Conference
DOI: 10.1109/eumc.2006.281078

Temperature and pressure-induced spin-state transitions in LaCoO3
text, January 2005

Vankó, György; Rueff, Jean-Pascal; Mattila, Aleksi
arXiv
DOI: 10.48550/arxiv.cond-mat/0510569

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Title: Pressure-Induced Collapse of Magnetic Order in Jarosite

Abstract

Citation Formats

The laser micro-machining system for diamond anvil cell experiments and general precision machining applications at the High Pressure Collaborative Access Team journal, July 2015

Temperature- and pressure-induced spin-state transitions in LaCoO 3 journal, January 2006

Quantum magnetism in minerals journal, July 2018

Spin chirality on a two-dimensional frustrated lattice journal, March 2005

Nuclear Resonance Beamline at ESRF journal, December 1996

A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics journal, January 1958

Generic nearest-neighbor kagome model: XYZ and Dzyaloshinskii-Moriya couplings with comparison to the pyrochlore-lattice case journal, November 2017

Materials discovery at high pressures journal, February 2017

Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β − Li 2 IrO 3 journal, October 2017

Synchrotron Mössbauer source journal, March 1997

A kagome map of spin liquids from XXZ to Dzyaloshinskii–Moriya ferromagnet journal, January 2016

Quantum spin liquids: a review journal, November 2016

Spin Waves in the Frustrated Kagomé Lattice Antiferromagnet KFe 3 ( OH ) 6 ( SO 4 ) 2 journal, June 2006

Change in compressibility of -AlOOH and -AlOOD at high pressure: A study of isotope effect and hydrogen-bond symmetrization journal, August 2009

Schwertmannite and the chemical modeling of iron in acid sulfate waters journal, June 1996

High-Pressure Synthesis: A New Frontier in the Search for Next-Generation Intermetallic Compounds journal, May 2018

Finite Elastic Strain of Cubic Crystals journal, June 1947

Unit-cell refinement from powder diffraction scans journal, December 1981

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

R factors in Rietveld analysis: How good is good enough? journal, March 2006

Suppression of the magnetic order in CeFeAsO: Nonequivalence of hydrostatic and in-plane chemical pressure journal, July 2018

Anisotropic elasticity of jarosite: A high-P synchrotron XRD study journal, December 2009

The law for the volume dependence of superexchange journal, May 1966

Magnetic structure and spin waves in the Kagomé jarosite compound K Fe 3 ( S O 4 ) 2 ( O H ) 6 journal, June 2006

The Compressibility of Media under Extreme Pressures journal, September 1944

Pressure calibration of diamond anvil Raman gauge to 310GPa journal, August 2006

Possible Quantum Paramagnetism in Compressed Sr 2 IrO 4 journal, February 2020

Colloquium : Herbertsmithite and the search for the quantum spin liquid journal, December 2016

Chiral Spin Liquid on a Kagome Antiferromagnet Induced by the Dzyaloshinskii-Moriya Interaction journal, June 2017

Magnetic behavior and infrared spectra of jarosite, basic iron sulfate, and their chromate analogs journal, February 1975

High‐Pressure Equation of State for NaCl, KCl, and CsCl journal, July 1971

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal, May 2015

The visible and infrared spectral properties of jarosite and alunite journal, July 2005

Kagome–Triangular Lattice Antiferromagnet NaBa 2 Mn 3 F 11 journal, April 2014

Long-Range Magnetic Ordering in Iron Jarosites Prepared by Redox-Based Hydrothermal Methods journal, June 2005

Quantum phase transition induced by Dzyaloshinskii-Moriya interactions in the kagome antiferromagnet journal, October 2008

Pinwheel valence-bond solid and triplet excitations in the two-dimensional deformed kagome lattice journal, September 2010

Magnetic structure of the kagomé lattice antiferromagnet potassium jarosite KFe 3 ( OH ) 6 ( S O 4 ) 2 journal, May 2000

The Resonating Valence Bond State in La2CuO4 and Superconductivity journal, March 1987

Symmetry breaking due to Dzyaloshinsky-Moriya interactions in the kagomé lattice journal, July 2002

Pressure-tuned Frustration of Magnetic Coupling in Elemental Europium journal, February 2019

The equation of state of platinum to 660 GPa (6.6 Mbar) journal, October 1989

Valence bond phases of herbertsmithite and related copper kagome materials journal, January 2020

Jarosite as an indicator of water-limited chemical weathering on Mars journal, October 2004

Spin liquids in frustrated magnets journal, March 2010

Magnetism of pure iron jarosites journal, February 2003

Quantum spin liquids journal, January 2020

Pressure tuning of competing magnetic interactions in intermetallic CeFe 2 journal, July 2012

Thermal equation of state of lower-mantle ferropericlase across the spin crossover: THERMAL EOS OF FERROPERICLASE journal, December 2011

Spin Frustration in 2D Kagomé Lattices: A Problem for Inorganic Synthetic Chemistry journal, August 2004

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy journal, July 2010

Determination of the single-ion anisotropy energy in a S = 5 2 kagome antiferromagnet using x-ray absorption spectroscopy journal, January 2009

Solids, liquids, and gases under high pressure journal, March 2018

New Mechanism of Anisotropic Superexchange Interaction journal, March 1960

Impact of Pressure on Magnetic Order in Jarosite journal, July 2018

EosFit7c and a Fortran module (library) for equation of state calculations journal, January 2014

First principles phonon calculations in materials science journal, November 2015

Correlation of O-H stretching frequencies and O-H…O hydrogen bond lengths in minerals journal, August 1999

Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency journal, June 2014

Long-range ordering and representational analysis of the jarosites journal, January 2001

Provenance and diagenesis of the evaporite-bearing Burns formation, Meridiani Planum, Mars journal, November 2005

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data journal, March 2000

Topological magnons in a kagome-lattice spin system with X X Z and Dzyaloshinskii-Moriya interactions journal, April 2018

Hydrostatic limits of 11 pressure transmitting media journal, March 2009

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

Temperature dependence of nuclear forward scattering of synchrotron radiation in α − 57 Fe journal, September 1994

Hydrothermal Oxidation−Reduction Methods for the Preparation of Pure and Single Crystalline Alunites: Synthesis and Characterization of a New Series of Vanadium Jarosites journal, March 2002

Magnetic state selected by magnetic dipole interaction in the kagome antiferromagnet NaBa 2 Mn 3 F 11 journal, February 2018

The Chemical Imagination at Work inVery Tight Places journal, May 2007

Magnetism of europium under extreme pressures journal, May 2016

Nuclear resonant scattering beamline at the Advanced Photon Source journal, December 1994

Observation of the Wigner-Huntington transition to metallic hydrogen journal, January 2017

Pressure-induced metallization and the collapse of the magnetic state in the antiferromagnetic insulator NiI 2 journal, August 1990

X-ray diffraction and equation of state of solid neon to 110 GPa journal, June 1989

Jarosite and Hematite at Meridiani Planum from Opportunity's Mössbauer Spectrometer journal, December 2004

Anisotropic Superexchange Interaction and Weak Ferromagnetism journal, October 1960

The laser micro-machining system for diamond anvil cell experiments and general precision machining applications at the High Pressure Collaborative Access Team
journal, July 2015

Temperature- and pressure-induced spin-state transitions in ${LaCoO}_{3}$
journal, January 2006

Quantum magnetism in minerals
journal, July 2018

Spin chirality on a two-dimensional frustrated lattice
journal, March 2005

Nuclear Resonance Beamline at ESRF
journal, December 1996

A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics
journal, January 1958

Generic nearest-neighbor kagome model: XYZ and Dzyaloshinskii-Moriya couplings with comparison to the pyrochlore-lattice case
journal, November 2017

Materials discovery at high pressures
journal, February 2017

Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate $β - {Li}_{2} {IrO}_{3}$
journal, October 2017

Synchrotron Mössbauer source
journal, March 1997

A kagome map of spin liquids from XXZ to Dzyaloshinskii–Moriya ferromagnet
journal, January 2016

Quantum spin liquids: a review
journal, November 2016

Spin Waves in the Frustrated Kagomé Lattice Antiferromagnet ${KFe}_{3} (OH)_{6} ({SO}_{4})_{2}$
journal, June 2006

Change in compressibility of -AlOOH and -AlOOD at high pressure: A study of isotope effect and hydrogen-bond symmetrization
journal, August 2009

Schwertmannite and the chemical modeling of iron in acid sulfate waters
journal, June 1996

High-Pressure Synthesis: A New Frontier in the Search for Next-Generation Intermetallic Compounds
journal, May 2018

Finite Elastic Strain of Cubic Crystals
journal, June 1947

Unit-cell refinement from powder diffraction scans
journal, December 1981

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

R factors in Rietveld analysis: How good is good enough?
journal, March 2006

Suppression of the magnetic order in CeFeAsO: Nonequivalence of hydrostatic and in-plane chemical pressure
journal, July 2018

Anisotropic elasticity of jarosite: A high-P synchrotron XRD study
journal, December 2009

The law for the volume dependence of superexchange
journal, May 1966

Magnetic structure and spin waves in the Kagomé jarosite compound $K {Fe}_{3} {(S O_{4})}_{2} {(O H)}_{6}$
journal, June 2006

The Compressibility of Media under Extreme Pressures
journal, September 1944

Pressure calibration of diamond anvil Raman gauge to 310GPa
journal, August 2006

Possible Quantum Paramagnetism in Compressed ${Sr}_{2} {IrO}_{4}$
journal, February 2020

Colloquium : Herbertsmithite and the search for the quantum spin liquid
journal, December 2016

Chiral Spin Liquid on a Kagome Antiferromagnet Induced by the Dzyaloshinskii-Moriya Interaction
journal, June 2017

Magnetic behavior and infrared spectra of jarosite, basic iron sulfate, and their chromate analogs
journal, February 1975

High‐Pressure Equation of State for NaCl, KCl, and CsCl
journal, July 1971

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015

The visible and infrared spectral properties of jarosite and alunite
journal, July 2005

Kagome–Triangular Lattice Antiferromagnet NaBa ₂ Mn ₃ F ₁₁
journal, April 2014

Long-Range Magnetic Ordering in Iron Jarosites Prepared by Redox-Based Hydrothermal Methods
journal, June 2005

Quantum phase transition induced by Dzyaloshinskii-Moriya interactions in the kagome antiferromagnet
journal, October 2008

Pinwheel valence-bond solid and triplet excitations in the two-dimensional deformed kagome lattice
journal, September 2010

Magnetic structure of the kagomé lattice antiferromagnet potassium jarosite ${KFe}_{3} {(OH)}_{6} {(S O}_{4})_{2}$
journal, May 2000

The Resonating Valence Bond State in La2CuO4 and Superconductivity
journal, March 1987

Symmetry breaking due to Dzyaloshinsky-Moriya interactions in the kagomé lattice
journal, July 2002

Pressure-tuned Frustration of Magnetic Coupling in Elemental Europium
journal, February 2019

The equation of state of platinum to 660 GPa (6.6 Mbar)
journal, October 1989

Valence bond phases of herbertsmithite and related copper kagome materials
journal, January 2020

Jarosite as an indicator of water-limited chemical weathering on Mars
journal, October 2004

Spin liquids in frustrated magnets
journal, March 2010

Magnetism of pure iron jarosites
journal, February 2003

Quantum spin liquids
journal, January 2020

Pressure tuning of competing magnetic interactions in intermetallic CeFe $_{2}$
journal, July 2012

Thermal equation of state of lower-mantle ferropericlase across the spin crossover: THERMAL EOS OF FERROPERICLASE
journal, December 2011

Spin Frustration in 2D Kagomé Lattices: A Problem for Inorganic Synthetic Chemistry
journal, August 2004

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
journal, July 2010

Determination of the single-ion anisotropy energy in a $S = \frac{5}{2}$ kagome antiferromagnet using x-ray absorption spectroscopy
journal, January 2009

Solids, liquids, and gases under high pressure
journal, March 2018

New Mechanism of Anisotropic Superexchange Interaction
journal, March 1960

Impact of Pressure on Magnetic Order in Jarosite
journal, July 2018

EosFit7c and a Fortran module (library) for equation of state calculations
journal, January 2014

First principles phonon calculations in materials science
journal, November 2015

Correlation of O-H stretching frequencies and O-H…O hydrogen bond lengths in minerals
journal, August 1999

Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency
journal, June 2014

Long-range ordering and representational analysis of the jarosites
journal, January 2001

Provenance and diagenesis of the evaporite-bearing Burns formation, Meridiani Planum, Mars
journal, November 2005

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
journal, March 2000

Topological magnons in a kagome-lattice spin system with $X X Z$ and Dzyaloshinskii-Moriya interactions
journal, April 2018

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

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

Temperature dependence of nuclear forward scattering of synchrotron radiation in α $-^{57}$ Fe
journal, September 1994

Hydrothermal Oxidation−Reduction Methods for the Preparation of Pure and Single Crystalline Alunites: Synthesis and Characterization of a New Series of Vanadium Jarosites
journal, March 2002

Magnetic state selected by magnetic dipole interaction in the kagome antiferromagnet ${NaBa}_{2} {Mn}_{3} F_{11}$
journal, February 2018

The Chemical Imagination at Work inVery Tight Places
journal, May 2007

Magnetism of europium under extreme pressures
journal, May 2016

Nuclear resonant scattering beamline at the Advanced Photon Source
journal, December 1994

Observation of the Wigner-Huntington transition to metallic hydrogen
journal, January 2017

Pressure-induced metallization and the collapse of the magnetic state in the antiferromagnetic insulator ${NiI}_{2}$
journal, August 1990

X-ray diffraction and equation of state of solid neon to 110 GPa
journal, June 1989

Jarosite and Hematite at Meridiani Planum from Opportunity's Mössbauer Spectrometer
journal, December 2004

Anisotropic Superexchange Interaction and Weak Ferromagnetism
journal, October 1960

Two proton positions in the very strong hydrogen bond of serandite, NaMn ₂ [Si ₃ O ₈ (OH)]
journal, May 2000

Modulated phases and proton centring in ice observed by X-ray diffraction up to 170?GPa
journal, February 1999

Pressure-induced magnetic and electronic transitions in the layered Mott insulator ${FeI}_{2}$
journal, December 2001