skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
 [1];  [2];  [3];  [4];  [4];  [5];  [5];  [6];  [1];  [1]
  1. Pohang Univ. of Science and Technology, (POSTECH) Pohang (Korea)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Univ. of Michigan, Ann Arbor, MI (United States)
  4. Univ. Wurzburg, Wurzburg (Germany)
  5. GIST, Gwangju (Korea)
  6. The Catholic Univ. of Korea, Bucheon (Korea)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (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.
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
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.
@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 = {Thu Mar 17 00:00:00 EDT 2016},
month = {Thu Mar 17 00:00:00 EDT 2016}
}

Journal Article:

Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Topological Kondo Insulators
journal, March 2010


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


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


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


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


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


Plutonium Hexaboride is a Correlated Topological Insulator
journal, October 2013


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


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


Topological Mott Insulators
journal, April 2008


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


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


Topological insulators in filled skutterudites
journal, April 2012


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


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


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


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


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


CaB6: A New Semiconducting Material for Spin Electronics
text, January 2001


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


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


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


Works referencing / citing this record:

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


Angle-resolved photoemission spectroscopy study of the Möbius Kondo insulator candidate CeRhSb
journal, July 2019


Samarium hexaboride is a trivial surface conductor
text, January 2019


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