Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6

Barman, C. K.; Singh, Prashant; Johnson, Duane D.; Alam, Aftab

doi:10.1103/PhysRevLett.122.076401

Title: Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: ${CeB}_{6}$

Abstract

The cerium hexaboride (CeB₆) f-electron compound displays a rich array of low-temperature magnetic phenomena, including a “magnetically hidden” order, identified as multipolar in origin via advanced x-ray scattering. From first-principles electronic-structure results, we find that the antiferroquadrupolar (AFQ) ordering in CeB₆ arises from crystal-field splitting and yields a band structure in agreement with experiments. With interactions of p electrons between Ce and B₆ being small, the electronic state of CeB₆ is suitably described as Ce(4f¹)³⁺(e^–)(B₆)^2–. The AFQ state of orbital spins is caused by an exchange interaction induced through spin-orbit interaction, which also splits the J = 5/2 state into a Γ₈ ground state and a Γ₇ excited state. Within the smallest antiferromagnetic (AFM) (111) configuration, an orbital-ordered AFQ state appears during charge self-consistency, and it supports the appearance of a “hidden” order. Furthermore hydrostatic pressure (either applied or chemically induced) stabilizes the AFM (AFQ) states over a ferromagnetic one, as observed at low temperatures.

Authors:

Barman, C. K. ^[1]; Singh, Prashant ^[2]; Johnson, Duane D. ^[3]; Alam, Aftab ^[1]

Indian Institute of Technology, Mumbai (India)
Ames Lab., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Publication Date:: Tue Feb 19 00:00:00 EST 2019

Research Org.:: Ames Lab., Ames, IA (United States)

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

OSTI Identifier:: 1495400

Alternate Identifier(s):: OSTI ID: 1495077

Report Number(s):: IS-J-9868
Journal ID: ISSN 0031-9007; PRLTAO

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 122; Journal Issue: 7; 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; 36 MATERIALS SCIENCE

Citation Formats


                    Barman, C. K., Singh, Prashant, Johnson, Duane D., and Alam, Aftab. Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevLett.122.076401.

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                    Barman, C. K., Singh, Prashant, Johnson, Duane D., & Alam, Aftab. Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6.  United States.  https://doi.org/10.1103/PhysRevLett.122.076401

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                    Barman, C. K., Singh, Prashant, Johnson, Duane D., and Alam, Aftab. Tue .  
"Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6".  United States.  https://doi.org/10.1103/PhysRevLett.122.076401.  https://www.osti.gov/servlets/purl/1495400.

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@article{osti_1495400,

  title        = {Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6},

  author       = {Barman, C. K. and Singh, Prashant and Johnson, Duane D. and Alam, Aftab},

  abstractNote = {The cerium hexaboride (CeB6) f-electron compound displays a rich array of low-temperature magnetic phenomena, including a “magnetically hidden” order, identified as multipolar in origin via advanced x-ray scattering. From first-principles electronic-structure results, we find that the antiferroquadrupolar (AFQ) ordering in CeB6 arises from crystal-field splitting and yields a band structure in agreement with experiments. With interactions of p electrons between Ce and B6 being small, the electronic state of CeB6 is suitably described as Ce(4f1)3+(e–)(B6)2–. The AFQ state of orbital spins is caused by an exchange interaction induced through spin-orbit interaction, which also splits the J = 5/2 state into a Γ8 ground state and a Γ7 excited state. Within the smallest antiferromagnetic (AFM) (111) configuration, an orbital-ordered AFQ state appears during charge self-consistency, and it supports the appearance of a “hidden” order. Furthermore hydrostatic pressure (either applied or chemically induced) stabilizes the AFM (AFQ) states over a ferromagnetic one, as observed at low temperatures.},

  doi          = {10.1103/PhysRevLett.122.076401},

  journal      = {Physical Review Letters},

  number       = 7,

  volume       = 122,

  place        = {United States},

  year         = {Tue Feb 19 00:00:00 EST 2019},

  month        = {Tue Feb 19 00:00:00 EST 2019}

}

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Title: Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB 6

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Intense low-energy ferromagnetic fluctuations in the antiferromagnetic heavy-fermion metal CeB6 journal, May 2014

Theory of Multipolar Excitations in CeB 6 journal, July 1998

Magnetic-Field Effects on Quadrupolar Ordering in a Γ 8 -Quartet System CeB 6 journal, June 1997

A New Interpretation of NMR in Quadrupolar Ordering Phase of CeB 6 - Consistency with Neutron Scattering - journal, October 1997

Projector augmented-wave method journal, December 1994

Electronic structures of LaB6 and CeB6 single crystals: X-ray absorption near-edge structure studies at the B K-edge and the La and Ce giant resonance journal, April 2011

Interplay of Field-Induced Multipoles in CeB 6 journal, March 1998

Differences between LaB 6 and CeB 6 by means of spectroscopic ellipsometry journal, October 1986

Fermi surface topology and hot spot distribution in the Kondo lattice system CeB 6 journal, September 2015

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

Interaction between Kondo States and the Hall Effect of Dense Kondo System Ce x La 1- x B 6 journal, May 1985

Neutron-diffraction study of quadrupolar and magnetic order in TmTe. journal, June 2000

Band structure and Fermi surface of studied by angle-resolved photoemission spectroscopy journal, September 2004

Spin Resonance in the d -Wave Superconductor CeCoIn 5 journal, February 2008

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

First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter journal, January 2007

X-ray diffraction by CeB6 journal, April 2002

Anisotropic Magnetic Phase Diagram of PrB 6 Dominated by the O x y Antiferro-Quadrupolar Interaction journal, June 2001

Magnetic Field Induced 4 f Octupole in CeB 6 Probed by Resonant X-Ray Diffraction journal, July 2009

Evidence of antiferroquadrupolar ordering of DyB 2 C 2 journal, October 1999

Ab initiomolecular dynamics for liquid metals journal, January 1993

Pressure Effects on Quadrupolar and Magnetic Ordering in HoB 2 C 2 Observed by Single-Crystal Neutron Diffraction journal, March 2012

Colloquium : Hidden order, superconductivity, and magnetism: The unsolved case of URu 2 Si 2 journal, November 2011

RKKY interaction between Ce ions in Ce x La 1 − x B 6 journal, October 2000

Modeling of Ce O 2 , Ce 2 O 3 , and Ce O 2 − x in the LDA + U formalism journal, January 2007

Antiferroquadrupolar Ordering and Magnetic Properties of the Tetragonal DyB 2 C 2 Compound journal, June 1999

Magnetic Properties of Single Crystals of Ce x La 1- x B 6 journal, November 1984

Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound CeB 6 : A theoretical investigation by means of a first-principles many-body approach journal, April 2017

Multipole Orders and Fluctuations in Strongly Correlated Electron Systems journal, July 2009

Band-dependent emergence of heavy quasiparticles in CeCoIn 5 journal, July 2013

Direct Observation of Antiferroquadrupolar Ordering: Resonant X-Ray Scattering Study of DyB 2 C 2 journal, March 2000

Density-Functional Theory for f -Electron Systems: The α − γ Phase Transition in Cerium journal, October 2012

A Study of the Electronic Structure of Rare Earth Hexaborides journal, April 1985

Interpocket Polarization Model for Magnetic Structures in Rare-Earth Hexaborides journal, November 2002

Crystal-field excitations in CeB 6 studied by Raman and neutron spectroscopy journal, October 1984

Ferromagnetic Quantum Critical Point in the Heavy-Fermion Metal YbNi4(P1-xAsx)2 journal, February 2013

Taming multiple valency with density functionals: A case study of defective ceria journal, January 2005

Special points for Brillouin-zone integrations journal, June 1976

Nesting-driven multipolar order in CeB6 from photoemission tomography journal, March 2016

5 d and 4 f electron configuration of CeB 6 at 340 and 535 K journal, September 2008

Crystal-field splitting in CeB 6 as observed by high-resolution photoemission journal, October 1995

Zero-field magnetic structure in CeB 6 reinvestigated by neutron diffraction and muon spin relaxation journal, December 2003

Crystal fields in PrB6 and NdB6 journal, June 1986

Temperature and Field Dependence of Multipolar Excitations in CeB 6 journal, December 2003

Antiferroquadrupole order and magnetic field induced octupole in CeB 6 journal, May 2012

Theory of the Susceptibility of CeB 6 journal, March 1969

New interpretation of the de Haas-van Alphen signals of LaB6 journal, May 1988

Fermi Surface and Cyclotron Mass of CeB 6 journal, October 1989

Nature of Ce-Ce Interaction in CeB 6 and Its Consequences journal, June 1999

Magnetic-field dependence of the paramagnetic to the high-temperature magnetically ordered phase transition in CeB 6 journal, July 2000

Magnetic phase diagram of antiferroquadrupole ordering in Ho B 2 C 2 journal, March 2005

Study of low-energy magnetic excitations in single-crystalline CeIn 3 by inelastic neutron scattering journal, May 2003

First-principles study of structural, elastic, and electronic properties of CeB6 under pressure journal, December 2015

Anomalous Temperature Dependence of the Magnetic Field Induced Antiferromagnetic Moment in the Antiferroquadrupolar Ordered State of CeB 6 journal, February 2001

Resonant magnetic exciton mode in the heavy-fermion antiferromagnet CeB6 journal, January 2012

Multipolar interactions in f -electron systems: The paradigm of actinide dioxides journal, June 2009

Stability of the Ce 2 O 3 phases: A DFT + U investigation journal, November 2007

Magnetic excitations in CeB6 journal, October 1985

Frustrating Quadrupolar Interaction and Possible Pressure Effects in PrOs 4 Sb 12 journal, November 2006

Antiferro-Quadrupole Ordering of CeB 6 Studied by Resonant X-Ray Scattering journal, July 2001

Title: Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: ${CeB}_{6}$

Generalized Gradient Approximation Made Simple
journal, October 1996

Intense low-energy ferromagnetic fluctuations in the antiferromagnetic heavy-fermion metal CeB6
journal, May 2014

Theory of Multipolar Excitations in CeB ₆
journal, July 1998

Magnetic-Field Effects on Quadrupolar Ordering in a Γ ₈ -Quartet System CeB ₆
journal, June 1997

A New Interpretation of NMR in Quadrupolar Ordering Phase of CeB ₆ - Consistency with Neutron Scattering -
journal, October 1997

Projector augmented-wave method
journal, December 1994

Electronic structures of LaB6 and CeB6 single crystals: X-ray absorption near-edge structure studies at the B K-edge and the La and Ce giant resonance
journal, April 2011

Interplay of Field-Induced Multipoles in CeB ₆
journal, March 1998

Differences between LaB ₆ and CeB ₆ by means of spectroscopic ellipsometry
journal, October 1986

Fermi surface topology and hot spot distribution in the Kondo lattice system ${CeB}_{6}$
journal, September 2015

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

Interaction between Kondo States and the Hall Effect of Dense Kondo System Ce _x La _{1- x} B ₆
journal, May 1985

Neutron-diffraction study of quadrupolar and magnetic order in TmTe.
journal, June 2000

Band structure and Fermi surface of studied by angle-resolved photoemission spectroscopy
journal, September 2004

Spin Resonance in the $d$ -Wave Superconductor ${CeCoIn}_{5}$
journal, February 2008

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

First-principles $LDA + U$ and $GGA + U$ study of cerium oxides: Dependence on the effective U parameter
journal, January 2007

X-ray diffraction by CeB6
journal, April 2002

Anisotropic Magnetic Phase Diagram of PrB ₆ Dominated by the O _{x y} Antiferro-Quadrupolar Interaction
journal, June 2001

Magnetic Field Induced $4 f$ Octupole in ${CeB}_{6}$ Probed by Resonant X-Ray Diffraction
journal, July 2009

Evidence of antiferroquadrupolar ordering of DyB ₂ C ₂
journal, October 1999

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Pressure Effects on Quadrupolar and Magnetic Ordering in HoB ₂ C ₂ Observed by Single-Crystal Neutron Diffraction
journal, March 2012

Colloquium : Hidden order, superconductivity, and magnetism: The unsolved case of ${URu}_{2} {Si}_{2}$
journal, November 2011

RKKY interaction between Ce ions in ${Ce}_{x} {La}_{1 - x} B_{6}$
journal, October 2000

Modeling of $Ce O_{2}$ , ${Ce}_{2} O_{3}$ , and $Ce O_{2 - x}$ in the $LDA + U$ formalism
journal, January 2007

Antiferroquadrupolar Ordering and Magnetic Properties of the Tetragonal DyB ₂ C ₂ Compound
journal, June 1999

Magnetic Properties of Single Crystals of Ce _x La _{1- x} B ₆
journal, November 1984

Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound ${CeB}_{6}$ : A theoretical investigation by means of a first-principles many-body approach
journal, April 2017

Multipole Orders and Fluctuations in Strongly Correlated Electron Systems
journal, July 2009

Band-dependent emergence of heavy quasiparticles in CeCoIn $_{5}$
journal, July 2013

Direct Observation of Antiferroquadrupolar Ordering: Resonant X-Ray Scattering Study of ${DyB}_{2} C_{2}$
journal, March 2000

Density-Functional Theory for $f$ -Electron Systems: The $α − γ$ Phase Transition in Cerium
journal, October 2012

A Study of the Electronic Structure of Rare Earth Hexaborides
journal, April 1985

Interpocket Polarization Model for Magnetic Structures in Rare-Earth Hexaborides
journal, November 2002

Crystal-field excitations in ${CeB}_{6}$ studied by Raman and neutron spectroscopy
journal, October 1984

Ferromagnetic Quantum Critical Point in the Heavy-Fermion Metal YbNi4(P1-xAsx)2
journal, February 2013

Taming multiple valency with density functionals: A case study of defective ceria
journal, January 2005

Special points for Brillouin-zone integrations
journal, June 1976

Nesting-driven multipolar order in CeB6 from photoemission tomography
journal, March 2016

5 d and 4 f electron configuration of CeB ₆ at 340 and 535 K
journal, September 2008

Crystal-field splitting in ${CeB}_{6}$ as observed by high-resolution photoemission
journal, October 1995

Zero-field magnetic structure in ${CeB}_{6}$ reinvestigated by neutron diffraction and muon spin relaxation
journal, December 2003

Crystal fields in PrB6 and NdB6
journal, June 1986

Temperature and Field Dependence of Multipolar Excitations in CeB ₆
journal, December 2003

Antiferroquadrupole order and magnetic field induced octupole in CeB $_{6}$
journal, May 2012

Theory of the Susceptibility of CeB ₆
journal, March 1969

New interpretation of the de Haas-van Alphen signals of LaB6
journal, May 1988

Fermi Surface and Cyclotron Mass of CeB ₆
journal, October 1989

Nature of Ce-Ce Interaction in CeB ₆ and Its Consequences
journal, June 1999

Magnetic-field dependence of the paramagnetic to the high-temperature magnetically ordered phase transition in ${CeB}_{6}$
journal, July 2000

Magnetic phase diagram of antiferroquadrupole ordering in $Ho B_{2} C_{2}$
journal, March 2005

Study of low-energy magnetic excitations in single-crystalline CeIn ₃ by inelastic neutron scattering
journal, May 2003

First-principles study of structural, elastic, and electronic properties of CeB6 under pressure
journal, December 2015

Anomalous Temperature Dependence of the Magnetic Field Induced Antiferromagnetic Moment in the Antiferroquadrupolar Ordered State of ${CeB}_{6}$
journal, February 2001

Resonant magnetic exciton mode in the heavy-fermion antiferromagnet CeB6
journal, January 2012

Multipolar interactions in $f$ -electron systems: The paradigm of actinide dioxides
journal, June 2009

Stability of the ${Ce}_{2} O_{3}$ phases: A $DFT + U$ investigation
journal, November 2007

Magnetic excitations in CeB6
journal, October 1985

Frustrating Quadrupolar Interaction and Possible Pressure Effects in PrOs ₄ Sb ₁₂
journal, November 2006

Antiferro-Quadrupole Ordering of CeB ₆ Studied by Resonant X-Ray Scattering
journal, July 2001