Itinerant Antiferromagnetism in RuO2

Berlijn, Tom; Snijders, Paul C.; Delaire, Oliver A.; Zhou, H. -D.; Maier, Thomas A.; Cao, H. -B.; Chi, S. -X.; Matsuda, Masaaki; Wang, Yang; Koehler, Michael R.; Kent, Paul R.  C.; Weitering, Hanno H.

doi:10.1103/PhysRevLett.118.077201

Title: Itinerant Antiferromagnetism in ${RuO}_{2}$

Abstract

Bulk rutile RuO₂ has long been considered a Pauli paramagnet. Here, in this article, we report that RuO₂ exhibits a hitherto undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room temperature magnetic moment of approximately 0.05μ_B as evidenced by polarized neutron diffraction. Density functional theory plus U(DFT+U) calculations indicate that antiferromagnetism is favored even for small values of the Hubbard U of the order of 1 eV. The antiferromagnetism may be traced to a Fermi surface instability, lifting the band degeneracy imposed by the rutile crystal field. The combination of high Néel temperature and small itinerant moments make RuO₂ unique among ruthenate compounds and among oxide materials in general.

Authors:

Berlijn, Tom ^[1]; Snijders, Paul C. ^[2]; Delaire, Oliver A. ^[3]; Zhou, H. -D. ^[4]; Maier, Thomas A. ^[1]; Cao, H. -B. ^[5]; Chi, S. -X. ^[5]; Matsuda, Masaaki ^[5]; Wang, Yang ^[6]; Koehler, Michael R. ^[7]; Kent, Paul R. C. ^[1]; Weitering, Hanno H. ^[8]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Department of Physics and Astronomy
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Duke Univ., Durham, NC (United States). Mechanical Engineering and Materials Science
Univ. of Tennessee, Knoxville, TN (United States). Department of Physics and Astronomy
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering
Univ. of Tennessee, Knoxville, TN (United States). Department of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division

Publication Date:: Wed Feb 15 00:00:00 EST 2017

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR)

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

OSTI Identifier:: 1352754

Alternate Identifier(s):: OSTI ID: 1344017

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 118; Journal Issue: 7; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Berlijn, Tom, Snijders, Paul C., Delaire, Oliver A., Zhou, H. -D., Maier, Thomas A., Cao, H. -B., Chi, S. -X., Matsuda, Masaaki, Wang, Yang, Koehler, Michael R., Kent, Paul R.  C., and Weitering, Hanno H. Itinerant Antiferromagnetism in RuO2.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevLett.118.077201.

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                    Berlijn, Tom, Snijders, Paul C., Delaire, Oliver A., Zhou, H. -D., Maier, Thomas A., Cao, H. -B., Chi, S. -X., Matsuda, Masaaki, Wang, Yang, Koehler, Michael R., Kent, Paul R.  C., & Weitering, Hanno H. Itinerant Antiferromagnetism in RuO2.  United States.  https://doi.org/10.1103/PhysRevLett.118.077201

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                    Berlijn, Tom, Snijders, Paul C., Delaire, Oliver A., Zhou, H. -D., Maier, Thomas A., Cao, H. -B., Chi, S. -X., Matsuda, Masaaki, Wang, Yang, Koehler, Michael R., Kent, Paul R.  C., and Weitering, Hanno H. Wed .  
"Itinerant Antiferromagnetism in RuO2".  United States.  https://doi.org/10.1103/PhysRevLett.118.077201.  https://www.osti.gov/servlets/purl/1352754.

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@article{osti_1352754,

  title        = {Itinerant Antiferromagnetism in RuO2},

  author       = {Berlijn, Tom and Snijders, Paul C. and Delaire, Oliver A. and Zhou, H. -D. and Maier, Thomas A. and Cao, H. -B. and Chi, S. -X. and Matsuda, Masaaki and Wang, Yang and Koehler, Michael R. and Kent, Paul R.  C. and Weitering, Hanno H.},

  abstractNote = {Bulk rutile RuO2 has long been considered a Pauli paramagnet. Here, in this article, we report that RuO2 exhibits a hitherto undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room temperature magnetic moment of approximately 0.05μB as evidenced by polarized neutron diffraction. Density functional theory plus U(DFT+U) calculations indicate that antiferromagnetism is favored even for small values of the Hubbard U of the order of 1 eV. The antiferromagnetism may be traced to a Fermi surface instability, lifting the band degeneracy imposed by the rutile crystal field. The combination of high Néel temperature and small itinerant moments make RuO2 unique among ruthenate compounds and among oxide materials in general.},

  doi          = {10.1103/PhysRevLett.118.077201},

  journal      = {Physical Review Letters},

  number       = 7,

  volume       = 118,

  place        = {United States},

  year         = {Wed Feb 15 00:00:00 EST 2017},

  month        = {Wed Feb 15 00:00:00 EST 2017}

}

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Title: Itinerant Antiferromagnetism in RuO 2

Abstract

Citation Formats

Multiplet effects in the Ru L 2 , 3 x-ray-absorption spectra of Ru(IV) and Ru(V) compounds journal, February 2000

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Lattice dynamics of RuO 2 : Theory and experiment journal, March 2007

Ferro- and antiferromagnetism of transition metals and alloys journal, August 1964

Electronic structure of RuO 2 , OsO 2 , and IrO 2 journal, March 1976

Spin-density-wave antiferromagnetism in chromium journal, January 1988

Zur Chemie der Platinmetalle. RuO2 Chemischer Transport, Eigenschaften, thermischer Zerfall journal, January 1963

Magnetic properties of crystallineand amorphous alloys: A systematic discussion based on the Rhodes-Wohlfarth plot journal, January 1978

Itinerant Electron Magnetism journal, August 1984

Electron doping in the cubic perovskite SrMnO 3 : Isotropic metal versus chainlike ordering of Jahn-Teller polarons journal, November 2010

Core-Level X-Ray Photoemission Satellites in Ruthenates: A New Mechanism Revealing The Mott Transition journal, September 2004

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research journal, March 2012

Growth and characterization of RuO2 single crystals journal, October 1982

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Two Energy Gaps and Fermi-Surface “Arcs” in NbSe 2 journal, April 2009

Observation of a Metallic Antiferromagnetic Phase and Metal to Nonmetal Transition in Ca 3 Ru 2 O 7 journal, March 1997

Origin of the High Néel Temperature in SrTcO 3 journal, May 2012

Role of Magnetism in Catalysis: RuO 2 (110) Surface journal, March 2013

A class of rare antiferromagnetic metallic oxides: double perovskite AMn 3 V 4 O 12 (A = Na + , Ca 2+ , and La 3+ ) and the site-selective doping effect journal, January 2015

High Temperature Magnetic Ordering in the 4 d Perovskite SrTcO 3 journal, February 2011

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Ruthenium(V) Oxides from Low-Temperature Hydrothermal Synthesis journal, March 2014

t2g-orbital model on a honeycomb lattice: application to antiferromagnet SrRu2O6 text, January 2015

The metal-insulator transitions of VO2: A band theoretical approach text, January 2002

Core-Level X-Ray Photoemission Satellites in Ruthenates: A New Mechanism Revealing the Mott Transition text, January 2004

Electric‐Field‐Controlled Antiferromagnetic Spintronic Devices journal, March 2020

Itinerant Semiconducting Antiferromagnetism in Metastable V 3 Ga journal, May 2019

Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO3 journal, January 2018

Field-Induced Instability of a Gapless Spin Liquid with a Spinon Fermi Surface journal, September 2017

Title: Itinerant Antiferromagnetism in ${RuO}_{2}$

Multiplet effects in the Ru $L_{2, 3}$ x-ray-absorption spectra of Ru(IV) and Ru(V) compounds
journal, February 2000

The magnetic moment enigma in Fe-based high temperature superconductors
journal, October 2014

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

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

From antiferromagnetic insulator to ferromagnetic metal: a brief review of the layered ruthenates
journal, August 1999

Magnetic Susceptibility of IrO ₂ and RuO ₂
journal, June 1970

High antiferromagnetic transition temperature of the honeycomb compound ${SrRu}_{2} O_{6}$
journal, September 2015

A spin-valve-like magnetoresistance of an antiferromagnet-based tunnel junction
journal, March 2011

Projector augmented-wave method
journal, December 1994

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Electronic Structure of IrO ₂ : The Role of the Metal d Orbitals
journal, May 2015

Magnetic and transport properties of Na doped SrRuO3 and CaRuO3
journal, January 1996

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Insulating Ferromagnetism in ${L a}_{4} {B a}_{2} {C u}_{2} O_{10}$ : An Ab Initio Wannier Function Analysis
journal, September 2002

$t_{2 g}$ -orbital model on a honeycomb lattice: Application to the antiferromagnet $SrRu_{2} O_{6}$
journal, August 2015

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

Refinement of the Crystal Structure of Ruthenium Dioxide.
journal, January 1970

${CaCrO}_{3}$ : An Anomalous Antiferromagnetic Metallic Oxide
journal, October 2008

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

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

Ruthenium(V) Oxides from Low-Temperature Hydrothermal Synthesis
journal, March 2014

Magnetic Susceptibilities and Ionic Moments in the Palladium and Platinum Groups
journal, February 1931

Four-circle single-crystal neutron diffractometer at the High Flux Isotope Reactor
journal, May 2011

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

Electronic structure of an antiferromagnetic metal: CaCrO $_{3}$
journal, April 2011

Near-degeneracy of several pairing channels in multiorbital models for the Fe pnictides
journal, February 2009

Antiferromagnetism at $T > 500 K$ in the layered hexagonal ruthenate $SrR u_{2} O_{6}$
journal, September 2015

Lattice dynamics of ${RuO}_{2}$ : Theory and experiment
journal, March 2007

Ferro- and antiferromagnetism of transition metals and alloys
journal, August 1964

Electronic structure of ${RuO}_{2}$ , ${OsO}_{2}$ , and ${IrO}_{2}$
journal, March 1976

Spin-density-wave antiferromagnetism in chromium
journal, January 1988

Zur Chemie der Platinmetalle. RuO2 Chemischer Transport, Eigenschaften, thermischer Zerfall
journal, January 1963

Magnetic properties of crystallineand amorphous alloys: A systematic discussion based on the Rhodes-Wohlfarth plot
journal, January 1978

Itinerant Electron Magnetism
journal, August 1984

Electron doping in the cubic perovskite ${SrMnO}_{3}$ : Isotropic metal versus chainlike ordering of Jahn-Teller polarons
journal, November 2010

Core-Level X-Ray Photoemission Satellites in Ruthenates: A New Mechanism Revealing The Mott Transition
journal, September 2004

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research
journal, March 2012

Growth and characterization of RuO2 single crystals
journal, October 1982

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Two Energy Gaps and Fermi-Surface “Arcs” in ${NbSe}_{2}$
journal, April 2009

Observation of a Metallic Antiferromagnetic Phase and Metal to Nonmetal Transition in ${Ca}_{3} {Ru}_{2} O_{7}$
journal, March 1997

Origin of the High Néel Temperature in ${SrTcO}_{3}$
journal, May 2012

Role of Magnetism in Catalysis: RuO ₂ (110) Surface
journal, March 2013

A class of rare antiferromagnetic metallic oxides: double perovskite AMn ₃ V ₄ O ₁₂ (A = Na ⁺ , Ca ²⁺ , and La ³⁺ ) and the site-selective doping effect
journal, January 2015

High Temperature Magnetic Ordering in the $4 d$ Perovskite ${SrTcO}_{3}$
journal, February 2011

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Ruthenium(V) Oxides from Low-Temperature Hydrothermal Synthesis
journal, March 2014

t2g-orbital model on a honeycomb lattice: application to antiferromagnet SrRu2O6
text, January 2015

The metal-insulator transitions of VO2: A band theoretical approach
text, January 2002

Core-Level X-Ray Photoemission Satellites in Ruthenates: A New Mechanism Revealing the Mott Transition
text, January 2004

Electric‐Field‐Controlled Antiferromagnetic Spintronic Devices
journal, March 2020

Itinerant Semiconducting Antiferromagnetism in Metastable V ₃ Ga
journal, May 2019

Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO3
journal, January 2018

Field-Induced Instability of a Gapless Spin Liquid with a Spinon Fermi Surface
journal, September 2017