Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Wallace, M. K.; LaBarre, P. G.; Li, Jun; Pi, S. -T.; Pickett, W. E.; Dessau, D. S.; Haskel, D.; Ramirez, A. P.; Subramanian, M. A.

doi:10.1038/s41598-018-25028-0

Title: Local Moment Instability of Os in Honeycomb Li_2.15Os_0.85O₃

Abstract

Compounds with honeycomb structures occupied by strong spin orbit coupled (SOC) moments are considered to be candidate Kitaev quantum spin liquids. Here we present the first example of Os on a honeycomb structure, Li_2.15(3)Os_0.85(3)O3 (C2/c, a = 5.09 Å, b = 8.81 Å, c = 9.83 Å, β = 99.3°). Neutron diffraction shows large site disorder in the honeycomb layer and X-ray absorption spectroscopy indicates a valence state of Os (4.7 ± 0.2), consistent with the nominal concentration. We observe a transport band gap of Δ = 243 ± 23 meV, a large van Vleck susceptibility, and an effective moment of 0.85 μ_B, much lower than expected from 70% Os(+5). No evidence of long range order is found above 0.10 K but a spin glass-like peak in ac-susceptibility is observed at 0.5 K. The specific heat displays an impurity spin contribution in addition to a power law ∝T^(0.63±0.06). Applied density functional theory (DFT) leads to a reduced moment, suggesting incipient itineracy of the valence electrons, and finding evidence that Li over stoichiometry leads to Os(4+)–Os(5+) mixed valence. Lastly, this local picture is discussed in light of the site disorder and a possible underlying quantum spin liquid state.

Authors:

Wallace, M. K. ^[1]; LaBarre, P. G. ^[2];

^[1]; Pi, S. -T. ^[3]; Pickett, W. E. ^[3]; Dessau, D. S. ^[4]; Haskel, D. ^[5]; Ramirez, A. P. ^[2]; Subramanian, M. A. ^[1]

Oregon State Univ., Corvallis, OR (United States)
Univ. of California Santa Cruz, Santa Cruz, CA (United States)
Univ. of California Davis, Davis, CA (United States)
Univ. of Colorado, Denver, CO (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: 2018-04-26

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

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

OSTI Identifier:: 1435605

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Condensed-matter physics; Magnetic materials

Citation Formats


                    Wallace, M. K., LaBarre, P. G., Li, Jun, Pi, S. -T., Pickett, W. E., Dessau, D. S., Haskel, D., Ramirez, A. P., and Subramanian, M. A. Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3.  United States: N. p., 2018. 
Web.  doi:10.1038/s41598-018-25028-0.

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                    Wallace, M. K., LaBarre, P. G., Li, Jun, Pi, S. -T., Pickett, W. E., Dessau, D. S., Haskel, D., Ramirez, A. P., & Subramanian, M. A. Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3.  United States.  https://doi.org/10.1038/s41598-018-25028-0

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                    Wallace, M. K., LaBarre, P. G., Li, Jun, Pi, S. -T., Pickett, W. E., Dessau, D. S., Haskel, D., Ramirez, A. P., and Subramanian, M. A. Thu .  
"Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3".  United States.  https://doi.org/10.1038/s41598-018-25028-0.  https://www.osti.gov/servlets/purl/1435605.

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@article{osti_1435605,

  title        = {Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3},

  author       = {Wallace, M. K. and LaBarre, P. G. and Li, Jun and Pi, S. -T. and Pickett, W. E. and Dessau, D. S. and Haskel, D. and Ramirez, A. P. and Subramanian, M. A.},

  abstractNote = {Compounds with honeycomb structures occupied by strong spin orbit coupled (SOC) moments are considered to be candidate Kitaev quantum spin liquids. Here we present the first example of Os on a honeycomb structure, Li2.15(3)Os0.85(3)O3 (C2/c, a = 5.09 Å, b = 8.81 Å, c = 9.83 Å, β = 99.3°). Neutron diffraction shows large site disorder in the honeycomb layer and X-ray absorption spectroscopy indicates a valence state of Os (4.7 ± 0.2), consistent with the nominal concentration. We observe a transport band gap of Δ = 243 ± 23 meV, a large van Vleck susceptibility, and an effective moment of 0.85 μB, much lower than expected from 70% Os(+5). No evidence of long range order is found above 0.10 K but a spin glass-like peak in ac-susceptibility is observed at 0.5 K. The specific heat displays an impurity spin contribution in addition to a power law ∝T(0.63±0.06). Applied density functional theory (DFT) leads to a reduced moment, suggesting incipient itineracy of the valence electrons, and finding evidence that Li over stoichiometry leads to Os(4+)–Os(5+) mixed valence. Lastly, this local picture is discussed in light of the site disorder and a possible underlying quantum spin liquid state.},

  doi          = {10.1038/s41598-018-25028-0},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 8,

  place        = {United States},

  year         = {2018},

  month        = {4}

}

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Figure 1: Left: Li₂MO₃ (M = 4d or 5d element) structure as alternating Li and LiM₂ layers. Right: Viewed along the c axis the LiM₂ layer, where MO₆ edge-sharing octahedra form the honeycomb lattice. Blue, green, and red spheres represent lithium, metal, and oxygen atoms respectively.

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Title: Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Abstract

Citation Formats

Figures / Tables:

Fragility of ferromagnetic double exchange interactions and pressure tuning of magnetism in 3 d − 5 d double perovskite Sr 2 FeOsO 6 journal, June 2015

Generalized Gradient Approximation Made Simple journal, October 1996

A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults journal, June 1991

The magnetic behavior of Li2MO3 (M=Mn, Ru and Ir) and Li2(Mn1−xRux)O3 journal, February 2002

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γ and β cerium: LDA + U calculations of ground-state parameters journal, April 2008

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Antiferromagnetic Mott insulating state in single crystals of the honeycomb lattice material Na 2 IrO 3 journal, August 2010

Optimization of constrained density functional theory journal, July 2016

Effects of Stacking Fault Defects on the X-ray Diffraction Patterns of T2, O2, and O6 Structure Li 2/3 [Co x Ni 1/3 - x Mn 2/3 ]O 2 journal, June 2001

High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3–Li[Ni1/2Mn1/2]O2 solid solution journal, September 2005

Cathode characteristics of layered rocksalt oxide, Li2PtO3 journal, September 1999

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries journal, December 2015

Photo- and radioluminescence of lithium hafnate Li2HfO3 journal, May 2012

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure journal, April 2008

Charge transfer instability in a mixed Ir/Rh honeycomb lattice in Li2Ir1−xRhxO3 solid solution journal, November 2016

Neutron profile refinement of the structures of Li2SnO3 and Li2ZrO3 journal, November 1982

Structure of Two Disordered Molybdates, Li 2 Mo IV O 3 and Li 4 Mo 3 IV O 8 , from Total Neutron Scattering journal, August 1997

Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites Ba 2 A OsO 6 ( A = Na , Ca, Y) journal, April 2016

Na 2 IrO 3 as a Molecular Orbital Crystal journal, November 2012

Strongly Geometrically Frustrated Magnets journal, August 1994

Structure and properties of ordered Li2IrO3 and Li2PtO3 journal, August 2008

First-Principles Study of the Honeycomb-Lattice Iridates Na 2 IrO 3 in the Presence of Strong Spin-Orbit Interaction and Electron Correlations journal, September 2014

Strong magnetic frustration and anti-site disorder causing spin-glass behavior in honeycomb Li2RhO3 journal, October 2015

Strongly Geometrically Frustrated Magnets journal, January 1994

Structural and Anisotropic Thermal Expansion Correlation of Li 2 ZrO 3 at Different Temperatures journal, August 2000

Na2IrO3 as a molecular orbital crystal text, January 2012

Origin of the insulating state in honeycomb iridates and rhodates text, January 2013

The Insulating Nature of Na2IrO3: Mott-type or Slater-type? text, January 2015

Anyons in an exactly solved model and beyond text, January 2005

Title: Local Moment Instability of Os in Honeycomb Li_2.15Os_0.85O₃

Fragility of ferromagnetic double exchange interactions and pressure tuning of magnetism in $3 d − 5 d$ double perovskite ${Sr}_{2} {FeOsO}_{6}$
journal, June 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults
journal, June 1991

The magnetic behavior of Li2MO3 (M=Mn, Ru and Ir) and Li2(Mn1−xRux)O3
journal, February 2002

Anyons in an exactly solved model and beyond
journal, January 2006

Insulating nature of ${Na}_{2} {IrO}_{3}$ : Mott-type or Slater-type
journal, May 2016

Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3
journal, January 2016

Structure, and magnetic and electrochemical properties of layered oxides, Li2IrO3
journal, February 2003

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Neutron scattering in the proximate quantum spin liquid α-RuCl ₃
journal, June 2017

Hyperhoneycomb Iridate $β − {Li}_{2} {IrO}_{3}$ as a Platform for Kitaev Magnetism
journal, February 2015

Zur Kenntnis der NaCl-Strukturfamilie: Neue Untersuchungen an Li2MnO3
journal, April 1973

Lattice-tuned magnetism of ${Ru}^{4 +} (4 d^{4})$ ions in single crystals of the layered honeycomb ruthenates ${Li}_{2} {RuO}_{3}$ and ${Na}_{2} {RuO}_{3}$
journal, October 2014

Relevance of the Heisenberg-Kitaev Model for the Honeycomb Lattice Iridates $A_{2} {IrO}_{3}$
journal, March 2012

First-Principles Study of the Magnetic Structure of ${Na}_{2} {IrO}_{3}$
journal, October 2015

Structural, magnetic, and electrical properties of Li $_{2}$ Ir $_{1 - x}$ Ru $_{x}$ O $_{3}$
journal, January 2014

Structure and bonding in Li2MoO3 and Li2−xMoO3 (0 ≤ x ≤ 1.7)
journal, September 1988

Electronic excitations in $γ − {Li}_{2} {IrO}_{3}$
journal, January 2017

Recent developments in the ABINIT software package
journal, August 2016

Electrochemical Investigations on the Effect of Mg-Substitution in Li ₂ MnO ₃ Cathode
journal, January 2017

Synthesis and characterization of O3-Na3LiFeSbO6: A new honeycomb ordered layered oxide
journal, February 2014

Local Probe for Spin-Orbit Interaction
journal, May 1988

Excitonic Magnetism in Van Vleck–type $d^{4}$ Mott Insulators
journal, November 2013

Orbital Magnetism and Spin-Orbit Effects in the Electronic Structure of ${BaIrO}_{3}$
journal, November 2010

Origin of the insulating state in honeycomb iridates and rhodates
journal, July 2013

Structural and anisotropic thermal expansion correlation of Li ₂ ZrO ₃ at different temperatures
journal, September 2002

$γ$ and $β$ cerium: $LDA + U$ calculations of ground-state parameters
journal, April 2008

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Antiferromagnetic Mott insulating state in single crystals of the honeycomb lattice material ${Na}_{2} {IrO}_{3}$
journal, August 2010

Optimization of constrained density functional theory
journal, July 2016

Effects of Stacking Fault Defects on the X-ray Diffraction Patterns of T2, O2, and O6 Structure Li _2/3 [Co _x Ni _1/3 _- _x Mn _2/3 ]O ₂
journal, June 2001

High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li₂MnO₃–Li[Ni_1/2Mn_1/2]O₂ solid solution
journal, September 2005

Cathode characteristics of layered rocksalt oxide, Li2PtO3
journal, September 1999

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries
journal, December 2015

Photo- and radioluminescence of lithium hafnate Li2HfO3
journal, May 2012

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
journal, April 2008

Charge transfer instability in a mixed Ir/Rh honeycomb lattice in Li2Ir1−xRhxO3 solid solution
journal, November 2016

Neutron profile refinement of the structures of Li2SnO3 and Li2ZrO3
journal, November 1982

Structure of Two Disordered Molybdates, Li ₂ Mo ^IV O ₃ and Li ₄ Mo ₃ ^IV O ₈ , from Total Neutron Scattering
journal, August 1997

Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites ${Ba}_{2} A {OsO}_{6}$ ( $A = Na$ , Ca, Y)
journal, April 2016

${Na}_{2} {IrO}_{3}$ as a Molecular Orbital Crystal
journal, November 2012

Strongly Geometrically Frustrated Magnets
journal, August 1994

Structure and properties of ordered Li2IrO3 and Li2PtO3
journal, August 2008

First-Principles Study of the Honeycomb-Lattice Iridates ${Na}_{2} {IrO}_{3}$ in the Presence of Strong Spin-Orbit Interaction and Electron Correlations
journal, September 2014

Strong magnetic frustration and anti-site disorder causing spin-glass behavior in honeycomb Li2RhO3
journal, October 2015

Strongly Geometrically Frustrated Magnets
journal, January 1994

Structural and Anisotropic Thermal Expansion Correlation of Li ₂ ZrO ₃ at Different Temperatures
journal, August 2000

Na2IrO3 as a molecular orbital crystal
text, January 2012

Origin of the insulating state in honeycomb iridates and rhodates
text, January 2013

The Insulating Nature of Na2IrO3: Mott-type or Slater-type?
text, January 2015

Anyons in an exactly solved model and beyond
text, January 2005