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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 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.
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 = {2016},
month = {3}
}

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Cited by: 7 works
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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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
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Exploring itinerant states in divalent hexaborides using rare-earth L edge resonant inelastic x-ray scattering
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Samarium hexaboride is a trivial surface conductor
journal, February 2018


Angle-resolved photoemission spectroscopy study of the Möbius Kondo insulator candidate CeRhSb
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Samarium hexaboride is a trivial surface conductor
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