Electronic structure of YbB6: Is it a topological insulator or not?

Kang, Chang -Jong; Denlinger, J. D.; Allen, J. W.; Min, Chul -Hee; Reinert, F.; Kang, B. Y.; Cho, B. K.; Kang, J. -S.; Shim, J. H.; Min, B. I.

doi:10.1103/PhysRevLett.116.116401

Title: Electronic structure of ${YbB}_{6}$ : Is it a topological insulator or not?

Abstract

Here, to finally resolve the controversial issue of whether or not the electronic structure of YbB6 is nontrivially topological, we have made a combined study using angle-resolved photoemission spectroscopy (ARPES) of the nonpolar (110) surface and density functional theory (DFT). The flat-band conditions of the (110) ARPES avoid the strong band bending effects of the polar (001) surface and definitively show that YbB₆ has a topologically trivial B 2p–Yb 5d semiconductor band gap of ~0.3 eV. Accurate determination of the low energy band topology in DFT requires the use of a modified Becke-Johnson exchange potential incorporating spin-orbit coupling and an on-site Yb 4f Coulomb interaction U as large as 7 eV. The DFT result, confirmed by a more precise GW band calculation, is similar to that of a small gap non-Kondo nontopological semiconductor. Additionally, the pressure-dependent electronic structure of YbB₆ is investigated theoretically and found to transform into a p–d overlap semimetal with small Yb mixed valency.

Authors:

Kang, Chang -Jong ^[1]; Denlinger, J. D. ^[2]; Allen, J. W. ^[3]; Min, Chul -Hee ^[4]; Reinert, F. ^[4]; Kang, B. Y. ^[5]; Cho, B. K. ^[5]; Kang, J. -S. ^[6]; Shim, J. H. ^[1]; Min, B. I. ^[1]

Pohang Univ. of Science and Technology, (POSTECH) Pohang (Korea)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. Wurzburg, Wurzburg (Germany)
GIST, Gwangju (Korea)
The Catholic Univ. of Korea, Bucheon (Korea)

Publication Date:: 2016-03-17

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: Advanced Light Source Division; USDOE

OSTI Identifier:: 1332328

Alternate Identifier(s):: OSTI ID: 1242327

Report Number(s):: LBNL-1004709
Journal ID: ISSN 0031-9007; PRLTAO; ir:1004709

Grant/Contract Number:: AC02-05CH11231; KR 2011-0031558; KSC-2015-C3-007

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 116; Journal Issue: 11; 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; ALS Beamline 4.0.3

Citation Formats


                    Kang, Chang -Jong, Denlinger, J. D., Allen, J. W., Min, Chul -Hee, Reinert, F., Kang, B. Y., Cho, B. K., Kang, J. -S., Shim, J. H., and Min, B. I.. Electronic structure of YbB6: Is it a topological insulator or not?.  United States: N. p., 2016. 
        Web.  doi:10.1103/PhysRevLett.116.116401.

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                    Kang, Chang -Jong, Denlinger, J. D., Allen, J. W., Min, Chul -Hee, Reinert, F., Kang, B. Y., Cho, B. K., Kang, J. -S., Shim, J. H., & Min, B. I.. Electronic structure of YbB6: Is it a topological insulator or not?.  United States.  https://doi.org/10.1103/PhysRevLett.116.116401

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                    Kang, Chang -Jong, Denlinger, J. D., Allen, J. W., Min, Chul -Hee, Reinert, F., Kang, B. Y., Cho, B. K., Kang, J. -S., Shim, J. H., and Min, B. I.. 2016.  
        "Electronic structure of YbB6: Is it a topological insulator or not?".  United States.  https://doi.org/10.1103/PhysRevLett.116.116401.  https://www.osti.gov/servlets/purl/1332328.

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@article{osti_1332328,

  title        = {Electronic structure of YbB6: Is it a topological insulator or not?},

  author       = {Kang, Chang -Jong and Denlinger, J. D. and Allen, J. W. and Min, Chul -Hee and Reinert, F. and Kang, B. Y. and Cho, B. K. and Kang, J. -S. and Shim, J. H. and Min, B. I.},

  abstractNote = {Here, to finally resolve the controversial issue of whether or not the electronic structure of YbB6 is nontrivially topological, we have made a combined study using angle-resolved photoemission spectroscopy (ARPES) of the nonpolar (110) surface and density functional theory (DFT). The flat-band conditions of the (110) ARPES avoid the strong band bending effects of the polar (001) surface and definitively show that YbB6 has a topologically trivial B 2p–Yb 5d semiconductor band gap of ~0.3 eV. Accurate determination of the low energy band topology in DFT requires the use of a modified Becke-Johnson exchange potential incorporating spin-orbit coupling and an on-site Yb 4f Coulomb interaction U as large as 7 eV. The DFT result, confirmed by a more precise GW band calculation, is similar to that of a small gap non-Kondo nontopological semiconductor. Additionally, the pressure-dependent electronic structure of YbB6 is investigated theoretically and found to transform into a p–d overlap semimetal with small Yb mixed valency.},

  doi          = {10.1103/PhysRevLett.116.116401},

  url          = {https://www.osti.gov/biblio/1332328},
  journal      = {Physical Review Letters},

  issn         = {0031-9007},

  number       = 11,

  volume       = 116,

  place        = {United States},

  year         = {2016},

  month        = {3}

}

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Additional energy scale in SmB6 at low-temperature
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Jiao, L.; Rößler, S.; Kim, D. J.
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https://doi.org/10.1103/PhysRevB.97.174521

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Hall Anomaly, Quantum Oscillations and Possible Lifshitz Transitions in Kondo Insulator ${YbB}_{12}$ : Evidence for Unconventional Charge Transport

Journal Article Xiang, Ziji; Chen, Kuan-Wen; Chen, Lu; ... - Physical Review. X

In correlated electronic systems, strong interactions and the interplay between different degrees of freedom may give rise to anomalous charge-transport properties, which can be tuned by external parameters like temperature and magnetic field. Recently, magnetic quantum oscillations and metallic low- temperature thermal conductivity have been observed in the Kondo insulator YbB₁₂, whose resistivity is a few orders of magnitude higher than those of conventional metals. As yet, these unusual observations are not fully understood. Here we present a detailed investigation of the behavior of YbB₁₂ under intense magnetic fields using both transport and torque magnetometry measurements. The Hall resistivity displaysmore »« less
https://doi.org/10.1103/PhysRevX.12.021050

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Citation Formats

NMR studies of YbB6 journal, May 2003

Electronic structure of CaB 6 journal, December 1979

Magnetic and transport properties of pure and carbon‐doped divalent RE hexaboride single crystals journal, January 1980

Mott physics and band topology in materials with strong spin–orbit interaction journal, March 2010

Electronic structure of barium hexaboride journal, October 2000

Fractionalized topological insulators journal, April 2015

Surface electronic structure of the topological Kondo-insulator candidate correlated electron system SmB6 journal, December 2013

Actinide Topological Insulator Materials with Strong Interaction journal, March 2012

Erratum: Electronic Fine Structure in the Electron-Hole Plasma in SrB 6 [Phys. Rev. Lett. 84, 3903 (2000)] journal, February 2001

Angle-resolved Photoemission Spectroscopy Study on the Surface States of the Correlated Topological Insulator YbB6 journal, August 2014

Charge order in magnetite. An LDA+ U study journal, March 2005

Hybridization gap and Fano resonance in SmB 6 journal, March 2014

Photoelectron spin-flipping and texture manipulation in a topological insulator journal, March 2013

Band structure of indium antimonide journal, January 1957

XPS and UPS studies of the electronic structures of YbB6 journal, May 1993

Valency of YbB6 journal, May 1993

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

Topological surface state in the Kondo insulator samarium hexaboride journal, March 2014

CaB 6 : A New Semiconducting Material for Spin Electronics journal, June 2001

The effect of boron purity on electric and magnetic properties of CaB6 journal, June 2004

Surface Hall Effect and Nonlocal Transport in SmB6: Evidence for Surface Conduction journal, November 2013

Electronic structure of calcium hexaborides journal, December 2005

Weak ferromagnetism in single crystalline YbB6−δ journal, May 2007

Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum journal, December 2007

Fractional quantum Hall effect in the absence of Landau levels journal, July 2011

Topological Mott Insulators journal, April 2008

Topological Kondo Insulators journal, March 2010

SmB 6 : A Promising Candidate for a Topological Insulator journal, December 2011

Theory of topological Kondo insulators journal, January 2012

Correlated Topological Insulators with Mixed Valence journal, February 2013

Low-temperature surface conduction in the Kondo insulator SmB 6 journal, November 2013

Surface and bulk electronic structure of the strongly correlated system SmB 6 and implications for a topological Kondo insulator journal, September 2013

Importance of Charge Fluctuations for the Topological Phase in SmB 6 journal, June 2014

Topological insulators in filled skutterudites journal, April 2012

Plutonium Hexaboride is a Correlated Topological Insulator journal, October 2013

Predicted topological phase transition in the SmS Kondo insulator under pressure journal, March 2014

Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides journal, January 2014

Topological Properties and the Dynamical Crossover from Mixed-Valence to Kondo-Lattice Behavior in the Golden Phase of SmS journal, April 2015

SmO thin films: A flexible route to correlated flat bands with nontrivial topology journal, May 2015

Non-Kondo-like Electronic Structure in the Correlated Rare-Earth Hexaboride Y b B 6 journal, January 2015

Insights from angle-resolved photoemission spectroscopy on the metallic states of YbB 6 ( 001 ) : E ( k ) dispersion, temporal changes, and spatial variation journal, December 2014

Two distinct topological phases in the mixed-valence compound YbB 6 and its differences from SmB 6 journal, April 2015

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal, June 2009

Pressure-induced quantum phase transitions in a Yb B 6 single crystal journal, December 2015

Modified Schrödinger equation including nonparabolicity for the study of a two-dimensional electron gas journal, July 1993

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

Polarity-Driven Surface Metallicity in SmB 6 journal, November 2013

Properties of LaB 6 elucidated by density functional theory journal, November 2004

Kondo and anti-Kondo coupling to local moments in EuB 6 journal, April 2004

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional journal, November 2010

Circular Dichroism and Spin Polarization in Photoemission from Adsorbates and Non-Magnetic Solids journal, January 1990

Photoemission of Bi 2 Se 3 with Circularly Polarized Light: Probe of Spin Polarization or Means for Spin Manipulation? journal, March 2014

Electronic Fine Structure in the Electron-Hole Plasma in SrB 6 journal, April 2000

Bulk Band Gaps in Divalent Hexaborides journal, September 2002

Formation of midgap states and ferromagnetism in semiconducting CaB 6 journal, March 2004

High-resolution X-ray luminescence extension imaging journal, February 2021

Topological Kondo Insulators journal, March 2016

Fractional quantum Hall effect in the absence of Landau levels text, January 2011

Photoelectron spin-flipping and texture manipulation in a topological insulator text, January 2013

Plutonium hexaboride is a correlated topological insulator text, January 2013

Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides text, January 2013

Surface electronic structure of the topological Kondo insulator candidate correlated electron system SmB6 text, January 2013

Angle-resolved Photoemission Spectroscopy Study on the Surface States of the Correlated Topological Insulator YbB6 text, January 2014

Non-Kondo-like Electronic Structure in the Correlated Rare-Earth Hexaboride YbB$_6$ text, January 2014

Electronic Fine Structure in the Electron-Hole Plasma in SrB6 text, January 2000

Charge order in Magnetite. An LDA+$U$ study text, January 2004

Additional energy scale in SmB6 at low-temperature journal, December 2016

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions journal, September 2019

Pressure-induced exotic states in rare earth hexaborides journal, July 2016

Exploring itinerant states in divalent hexaborides using rare-earth L edge resonant inelastic x-ray scattering journal, December 2019

Samarium hexaboride is a trivial surface conductor journal, February 2018

Samarium hexaboride is a trivial surface conductor text, January 2019

Additional energy scale in SmB$_6$ at low temperature text, January 2017

Title: Electronic structure of ${YbB}_{6}$ : Is it a topological insulator or not?

NMR studies of YbB6
journal, May 2003

Electronic structure of CaB ₆
journal, December 1979

Magnetic and transport properties of pure and carbon‐doped divalent RE hexaboride single crystals
journal, January 1980

Mott physics and band topology in materials with strong spin–orbit interaction
journal, March 2010

Electronic structure of barium hexaboride
journal, October 2000

Fractionalized topological insulators
journal, April 2015

Surface electronic structure of the topological Kondo-insulator candidate correlated electron system SmB6
journal, December 2013

Actinide Topological Insulator Materials with Strong Interaction
journal, March 2012

Erratum: Electronic Fine Structure in the Electron-Hole Plasma in ${SrB}_{6}$ [Phys. Rev. Lett. 84, 3903 (2000)]
journal, February 2001

Angle-resolved Photoemission Spectroscopy Study on the Surface States of the Correlated Topological Insulator YbB6
journal, August 2014

Charge order in magnetite. An LDA+ U study
journal, March 2005

Hybridization gap and Fano resonance in SmB ₆
journal, March 2014

Photoelectron spin-flipping and texture manipulation in a topological insulator
journal, March 2013

Band structure of indium antimonide
journal, January 1957

XPS and UPS studies of the electronic structures of YbB6
journal, May 1993

Valency of YbB6
journal, May 1993

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

Topological surface state in the Kondo insulator samarium hexaboride
journal, March 2014

${CaB}_{6}$ : A New Semiconducting Material for Spin Electronics
journal, June 2001

The effect of boron purity on electric and magnetic properties of CaB6
journal, June 2004

Surface Hall Effect and Nonlocal Transport in SmB6: Evidence for Surface Conduction
journal, November 2013

Electronic structure of calcium hexaborides
journal, December 2005

Weak ferromagnetism in single crystalline YbB6−δ
journal, May 2007

Study on Band Structure of YbB6 and Analysis of Its Optical Conductivity Spectrum
journal, December 2007

Fractional quantum Hall effect in the absence of Landau levels
journal, July 2011

Topological Mott Insulators
journal, April 2008

Topological Kondo Insulators
journal, March 2010

SmB ₆ : A Promising Candidate for a Topological Insulator
journal, December 2011

Theory of topological Kondo insulators
journal, January 2012

Correlated Topological Insulators with Mixed Valence
journal, February 2013

Low-temperature surface conduction in the Kondo insulator SmB $_{6}$
journal, November 2013

Surface and bulk electronic structure of the strongly correlated system SmB $_{6}$ and implications for a topological Kondo insulator
journal, September 2013

Importance of Charge Fluctuations for the Topological Phase in ${SmB}_{6}$
journal, June 2014

Topological insulators in filled skutterudites
journal, April 2012

Plutonium Hexaboride is a Correlated Topological Insulator
journal, October 2013

Predicted topological phase transition in the SmS Kondo insulator under pressure
journal, March 2014

Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides
journal, January 2014

Topological Properties and the Dynamical Crossover from Mixed-Valence to Kondo-Lattice Behavior in the Golden Phase of SmS
journal, April 2015

SmO thin films: A flexible route to correlated flat bands with nontrivial topology
journal, May 2015

Non-Kondo-like Electronic Structure in the Correlated Rare-Earth Hexaboride ${Y b B}_{6}$
journal, January 2015

Insights from angle-resolved photoemission spectroscopy on the metallic states of ${YbB}_{6} (001) : E (k)$ dispersion, temporal changes, and spatial variation
journal, December 2014

Two distinct topological phases in the mixed-valence compound ${YbB}_{6}$ and its differences from ${SmB}_{6}$
journal, April 2015

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009

Pressure-induced quantum phase transitions in a $Yb B_{6}$ single crystal
journal, December 2015

Modified Schrödinger equation including nonparabolicity for the study of a two-dimensional electron gas
journal, July 1993

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

Polarity-Driven Surface Metallicity in ${SmB}_{6}$
journal, November 2013

Properties of ${LaB}_{6}$ elucidated by density functional theory
journal, November 2004

Kondo and anti-Kondo coupling to local moments in ${EuB}_{6}$
journal, April 2004

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010

Circular Dichroism and Spin Polarization in Photoemission from Adsorbates and Non-Magnetic Solids
journal, January 1990

Photoemission of ${Bi}_{2} {Se}_{3}$ with Circularly Polarized Light: Probe of Spin Polarization or Means for Spin Manipulation?
journal, March 2014

Electronic Fine Structure in the Electron-Hole Plasma in ${SrB}_{6}$
journal, April 2000

Bulk Band Gaps in Divalent Hexaborides
journal, September 2002

Formation of midgap states and ferromagnetism in semiconducting ${CaB}_{6}$
journal, March 2004

High-resolution X-ray luminescence extension imaging
journal, February 2021

Topological Kondo Insulators
journal, March 2016

Fractional quantum Hall effect in the absence of Landau levels
text, January 2011

Photoelectron spin-flipping and texture manipulation in a topological insulator
text, January 2013

Plutonium hexaboride is a correlated topological insulator
text, January 2013

Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides
text, January 2013

Surface electronic structure of the topological Kondo insulator candidate correlated electron system SmB6
text, January 2013

Angle-resolved Photoemission Spectroscopy Study on the Surface States of the Correlated Topological Insulator YbB6
text, January 2014

Non-Kondo-like Electronic Structure in the Correlated Rare-Earth Hexaboride YbB$_6$
text, January 2014

Electronic Fine Structure in the Electron-Hole Plasma in SrB6
text, January 2000

Charge order in Magnetite. An LDA+$U$ study
text, January 2004

Additional energy scale in SmB6 at low-temperature
journal, December 2016

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
journal, September 2019

Pressure-induced exotic states in rare earth hexaborides
journal, July 2016

Exploring itinerant states in divalent hexaborides using rare-earth L edge resonant inelastic x-ray scattering
journal, December 2019

Samarium hexaboride is a trivial surface conductor
journal, February 2018

Samarium hexaboride is a trivial surface conductor
text, January 2019

Additional energy scale in SmB$_6$ at low temperature
text, January 2017