Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB6
Abstract
Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB6. The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance ofmore »
- Authors:
-
[1];
[3];
[4];
- Tulane Univ., New Orleans, LA (United States)
- Tata Inst. of Fundamental Research, Mumbai (India)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Lappeenranta University of Technology (Finland); Northeastern Univ., Boston, MA (United States)
- Northeastern Univ., Boston, MA (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC). Basic Energy Sciences (BES)
- OSTI Identifier:
- 1871473
- Report Number(s):
- LA-UR-20-21925
Journal ID: ISSN 2469-9950; TRN: US2307085
- Grant/Contract Number:
- 89233218CNA000001; SC0012575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 105; Journal Issue: 19; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zhang, Ruiqi, Singh, Bahadur, Lane, Christopher, Kidd, Jamin, Zhang, Yubo, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, and Sun, Jianwei. Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB6. United States: N. p., 2022.
Web. doi:10.1103/physrevb.105.195134.
Zhang, Ruiqi, Singh, Bahadur, Lane, Christopher, Kidd, Jamin, Zhang, Yubo, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, & Sun, Jianwei. Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB6. United States. https://doi.org/10.1103/physrevb.105.195134
Zhang, Ruiqi, Singh, Bahadur, Lane, Christopher, Kidd, Jamin, Zhang, Yubo, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, and Sun, Jianwei. Mon .
"Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB6". United States. https://doi.org/10.1103/physrevb.105.195134. https://www.osti.gov/servlets/purl/1871473.
@article{osti_1871473,
title = {Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB6},
author = {Zhang, Ruiqi and Singh, Bahadur and Lane, Christopher and Kidd, Jamin and Zhang, Yubo and Barbiellini, Bernardo and Markiewicz, Robert S. and Bansil, Arun and Sun, Jianwei},
abstractNote = {Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB6. The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials},
doi = {10.1103/physrevb.105.195134},
journal = {Physical Review. B},
number = 19,
volume = 105,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2022},
month = {Mon May 23 00:00:00 EDT 2022}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Topological Kondo Insulators
journal, March 2010
- Dzero, Maxim; Sun, Kai; Galitski, Victor
- Physical Review Letters, Vol. 104, Issue 10
Surface and bulk electronic structure of the strongly correlated system SmB and implications for a topological Kondo insulator
journal, September 2013
- Xu, N.; Shi, X.; Biswas, P. K.
- Physical Review B, Vol. 88, Issue 12
Deorbitalized meta-GGA exchange-correlation functionals in solids
journal, September 2018
- Mejia-Rodriguez, Daniel; Trickey, S. B.
- Physical Review B, Vol. 98, Issue 11
Two-dimensional Fermi surfaces in Kondo insulator SmB 6
journal, December 2014
- Li, G.; Xiang, Z.; Yu, F.
- Science, Vol. 346, Issue 6214
Low-temperature conducting state in two candidate topological Kondo insulators: and
journal, July 2016
- Wakeham, N.; Rosa, P. F. S.; Wang, Y. Q.
- Physical Review B, Vol. 94, Issue 3
Quantum Oscillation from In-Gap States and a Non-Hermitian Landau Level Problem
journal, July 2018
- Shen, Huitao; Fu, Liang
- Physical Review Letters, Vol. 121, Issue 2
Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator
journal, November 2019
- Hao, Yu-Jie; Liu, Pengfei; Feng, Yue
- Physical Review X, Vol. 9, Issue 4
Additional energy scale in SmB6 at low-temperature
journal, December 2016
- Jiao, L.; Rößler, S.; Kim, D. J.
- Nature Communications, Vol. 7, Issue 1
Electronic properties of random alloys: Special quasirandom structures
journal, November 1990
- Wei, S. -H.; Ferreira, L. G.; Bernard, James E.
- Physical Review B, Vol. 42, Issue 15
Highly Asymmetric Nodal Semimetal in Bulk
journal, July 2018
- Harrison, N.
- Physical Review Letters, Vol. 121, Issue 2
Competing stripe and magnetic phases in the cuprates from first principles
journal, December 2019
- Zhang, Yubo; Lane, Christopher; Furness, James W.
- Proceedings of the National Academy of Sciences, Vol. 117, Issue 1
Band Symmetries of Mixed-Valence Topological Insulator: SmB 6
journal, February 2015
- Kang, Chang-Jong; Kim, Junwon; Kim, Kyoo
- Journal of the Physical Society of Japan, Vol. 84, Issue 2
Unconventional Fermi surface in an insulating state
journal, July 2015
- Tan, B. S.; Hsu, Y. - T.; Zeng, B.
- Science, Vol. 349, Issue 6245
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Surface electronic structure of the topological Kondo-insulator candidate correlated electron system SmB6
journal, December 2013
- Neupane, M.; Alidoust, N.; Xu, S-Y.
- Nature Communications, Vol. 4, Issue 1
Termination-dependent surface in-gap states in a potential mixed-valent topological insulator:
journal, August 2014
- Kim, Junwon; Kim, Kyoo; Kang, Chang-Jong
- Physical Review B, Vol. 90, Issue 7
Unconventional thermal metallic state of charge-neutral fermions in an insulator
journal, July 2019
- Sato, Y.; Xiang, Z.; Kasahara, Y.
- Nature Physics, Vol. 15, Issue 9
Correlated Topological Insulators with Mixed Valence
journal, February 2013
- Lu, Feng; Zhao, JianZhou; Weng, Hongming
- Physical Review Letters, Vol. 110, Issue 9
Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017
- Perdew, John P.; Yang, Weitao; Burke, Kieron
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 11
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982
- Perdew, John P.; Parr, Robert G.; Levy, Mel
- Physical Review Letters, Vol. 49, Issue 23
Intrinsic Bulk Quantum Oscillations in a Bulk Unconventional Insulator SmB6
journal, November 2020
- Hartstein, Máté; Liu, Hsu; Hsu, Yu-Te
- iScience, Vol. 23, Issue 11
Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates
journal, March 2017
- Markiewicz, R. S.; Buda, I. G.; Mistark, P.
- Scientific Reports, Vol. 7, Issue 1
Landau quantization and highly mobile fermions in an insulator
journal, January 2021
- Wang, Pengjie; Yu, Guo; Jia, Yanyu
- Nature, Vol. 589, Issue 7841
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
journal, March 2018
- Furness, James W.; Zhang, Yubo; Lane, Christopher
- Communications Physics, Vol. 1, Issue 1
Topological Kondo Insulators
journal, March 2016
- Dzero, Maxim; Xia, Jing; Galitski, Victor
- Annual Review of Condensed Matter Physics, Vol. 7, Issue 1
Hybridization gap and Fano resonance in SmB 6
journal, March 2014
- Rößler, Sahana; Jang, Tae-Hwan; Kim, Dae-Jeong
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 13
Quantum oscillations of electrical resistivity in an insulator
journal, August 2018
- Xiang, Z.; Kasahara, Y.; Asaba, T.
- Science, Vol. 362, Issue 6410
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016
- Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
- Nature Chemistry, Vol. 8, Issue 9
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking
journal, December 2020
- Wang, Zhi; Zhao, Xin-Gang; Koch, Robert
- Physical Review B, Vol. 102, Issue 23
Quasiparticle mass enhancement approaching optimal doping in a high-Tc superconductor
journal, March 2015
- Ramshaw, B. J.; Sebastian, S. E.; McDonald, R. D.
- Science, Vol. 348, Issue 6232
Antiferromagnetic ground state of : A parameter-free ab initio description
journal, September 2018
- Lane, Christopher; Furness, James W.; Buda, Ioana Gianina
- Physical Review B, Vol. 98, Issue 12
Quantum Oscillations in Flux-Grown with Embedded Aluminum
journal, April 2019
- Thomas, S. M.; Ding, Xiaxin; Ronning, F.
- Physical Review Letters, Vol. 122, Issue 16
Efficient stochastic generation of special quasirandom structures
journal, September 2013
- van de Walle, A.; Tiwary, P.; de Jong, M.
- Calphad, Vol. 42
SmB 6 Photoemission: Past and Present
conference, June 2014
- Denlinger, Jonathan D.; Allen, James W.; Kang, Jeong-Soo
- Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013)
Insights into Current Limitations of Density Functional Theory
journal, August 2008
- Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
- Science, Vol. 321, Issue 5890
High-Pressure Ground State of : Electronic Conduction and Long Range Magnetic Order
journal, April 2005
- Barla, A.; Derr, J.; Sanchez, J. P.
- Physical Review Letters, Vol. 94, Issue 16
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Skyrme Insulators: Insulators at the Brink of Superconductivity
journal, August 2017
- Erten, Onur; Chang, Po-Yao; Coleman, Piers
- Physical Review Letters, Vol. 119, Issue 5
First-Principles Study of Kondo Insulator SmB_{6}
journal, July 2014
- Gmitra, M.; Čenčariková, H.; Farkašovský, P.
- Acta Physica Polonica A, Vol. 126, Issue 1
Fragility of the Kondo insulating gap against disorder: Relevance to recent puzzles in topological Kondo insulators
journal, September 2020
- Sen, Sudeshna; Vidhyadhiraja, N. S.; Miranda, Eduardo
- Physical Review Research, Vol. 2, Issue 3
Non-Fermi-liquid behavior in - and -electron metals
journal, October 2001
- Stewart, G. R.
- Reviews of Modern Physics, Vol. 73, Issue 4
Colloquium : Theory of intertwined orders in high temperature superconductors
journal, May 2015
- Fradkin, Eduardo; Kivelson, Steven A.; Tranquada, John M.
- Reviews of Modern Physics, Vol. 87, Issue 2
FermiSurfer: Fermi-surface viewer providing multiple representation schemes
journal, June 2019
- Kawamura, Mitsuaki
- Computer Physics Communications, Vol. 239
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
journal, January 2021
- Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei
- Proceedings of the National Academy of Sciences, Vol. 118, Issue 4
Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018
- Fu, Yuhao; Singh, David J.
- Physical Review Letters, Vol. 121, Issue 20
Colloquium : Heavy-electron quantum criticality and single-particle spectroscopy
journal, March 2020
- Kirchner, Stefan; Paschen, Silke; Chen, Qiuyun
- Reviews of Modern Physics, Vol. 92, Issue 1
Two distinct topological phases in the mixed-valence compound and its differences from
journal, April 2015
- Chang, Tay-Rong; Das, Tanmoy; Chen, Peng-Jen
- Physical Review B, Vol. 91, Issue 15
Ground state anomalies in SmB6
journal, January 2020
- Sakhya, Anup Pradhan; Maiti, Kalobaran
- Scientific Reports, Vol. 10, Issue 1
Low-temperature magnetic fluctuations in the Kondo insulator
journal, April 2014
- Biswas, P. K.; Salman, Z.; Neupert, T.
- Physical Review B, Vol. 89, Issue 16
First-principles calculation of spin and orbital contributions to magnetically ordered moments in
journal, April 2020
- Lane, Christopher; Zhang, Yubo; Furness, James W.
- Physical Review B, Vol. 101, Issue 15
Metal-insulator transitions
journal, October 1998
- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
Emergent mystery in the Kondo insulator samarium hexaboride
journal, August 2020
- Li, Lu; Sun, Kai; Kurdak, Cagliyan
- Nature Reviews Physics, Vol. 2, Issue 9
Excitons in topological Kondo insulators: Theory of thermodynamic and transport anomalies in
journal, March 2017
- Knolle, Johannes; Cooper, Nigel R.
- Physical Review Letters, Vol. 118, Issue 9
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Magnetic and Semiconducting Properties of Sm
journal, February 1969
- Menth, A.; Buehler, E.; Geballe, T. H.
- Physical Review Letters, Vol. 22, Issue 7
Bulk Rotational Symmetry Breaking in Kondo Insulator
journal, September 2017
- Xiang, Z.; Lawson, B.; Asaba, T.
- Physical Review X, Vol. 7, Issue 3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Numerical extraction of de Haas–van Alphen frequencies from calculated band energies
journal, February 2012
- Rourke, P. M. C.; Julian, S. R.
- Computer Physics Communications, Vol. 183, Issue 2
Transport gap in SmB 6 protected against disorder
journal, June 2019
- Eo, Yun Suk; Rakoski, Alexa; Lucien, Juniar
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 26
Imaging emergent heavy Dirac fermions of a topological Kondo insulator
journal, November 2019
- Pirie, Harris; Liu, Yu; Soumyanarayanan, Anjan
- Nature Physics, Vol. 16, Issue 1
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
journal, January 2014
- Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas
- Physical Review B, Vol. 89, Issue 4
Magnetic dichroism in the Kondo insulator
journal, January 2019
- Fuhrman, W. T.; Leiner, J. C.; Freeland, J. W.
- Physical Review B, Vol. 99, Issue 2
The alloy theoretic automated toolkit: A user guide
journal, December 2002
- van de Walle, A.; Asta, M.; Ceder, G.
- Calphad, Vol. 26, Issue 4
Topological Insulators in Three Dimensions
journal, March 2007
- Fu, Liang; Kane, C. L.; Mele, E. J.
- Physical Review Letters, Vol. 98, Issue 10, Article No. 106803
Intrinsic Low-Temperature Magnetism in
journal, November 2019
- Gheidi, S.; Akintola, K.; Akella, K. S.
- Physical Review Letters, Vol. 123, Issue 19
Antiferromagnetic topological insulators
journal, June 2010
- Mong, Roger S. K.; Essin, Andrew M.; Moore, Joel E.
- Physical Review B, Vol. 81, Issue 24
New interpretation of the de Haas-van Alphen signals of LaB6
journal, May 1988
- Harima, H.; Sakai, O.; Kasuya, T.
- Solid State Communications, Vol. 66, Issue 6
Correlation between Bulk Thermodynamic Measurements and the Low-Temperature-Resistance Plateau in
journal, July 2014
- Phelan, W. A.; Koohpayeh, S. M.; Cottingham, P.
- Physical Review X, Vol. 4, Issue 3
Topology of determined by dynamical mean field theory
journal, August 2021
- Thunström, P.; Held, K.
- Physical Review B, Vol. 104, Issue 7
Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena
journal, May 2010
- Lin, Hsin; Wray, L. Andrew; Xia, Yuqi
- Nature Materials, Vol. 9, Issue 7
Mixed-valence insulators with neutral Fermi surfaces
journal, May 2018
- Chowdhury, Debanjan; Sodemann, Inti; Senthil, T.
- Nature Communications, Vol. 9, Issue 1
Understanding the valency of rare earths from first-principles theory
journal, June 1999
- Strange, P.; Svane, A.; Temmerman, W. M.
- Nature, Vol. 399, Issue 6738
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Surface- and pressure-induced bulk Kondo breakdown in
journal, June 2018
- Chen, K.; Weng, T-C.; Schmerber, G.
- Physical Review B, Vol. 97, Issue 23
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U
journal, July 2020
- Zhang, Yubo; Furness, James; Zhang, Ruiqi
- Physical Review B, Vol. 102, Issue 4
Quantum oscillations in insulators with neutral Fermi surfaces
journal, January 2018
- Sodemann, Inti; Chowdhury, Debanjan; Senthil, T.
- Physical Review B, Vol. 97, Issue 4
Kondo Hybridization and the Origin of Metallic States at the (001) Surface of
journal, December 2013
- Frantzeskakis, E.; de Jong, N.; Zwartsenberg, B.
- Physical Review X, Vol. 3, Issue 4
Subtlety of TiO 2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error
journal, January 2019
- Zhang, Yubo; Furness, James W.; Xiao, Bing
- The Journal of Chemical Physics, Vol. 150, Issue 1
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
journal, January 2015
- Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven
- Physical Review B, Vol. 91, Issue 4
Electronic structure of mixed-valence semiconductors in the approximation. II. and
journal, October 2002
- Antonov, V. N.; Harmon, B. N.; Yaresko, A. N.
- Physical Review B, Vol. 66, Issue 16
Mott gapping in perovskites without Mott-Hubbard interelectronic repulsion energy U
journal, July 2019
- Varignon, Julien; Bibes, Manuel; Zunger, Alex
- Physical Review B, Vol. 100, Issue 3
Unusual high-field metal in a Kondo insulator
journal, April 2021
- Xiang, Ziji; Chen, Lu; Chen, Kuan-Wen
- Nature Physics, Vol. 17, Issue 7
Observation of possible topological in-gap surface states in the Kondo insulator SmB6 by photoemission
journal, December 2013
- Jiang, J.; Li, S.; Zhang, T.
- Nature Communications, Vol. 4, Issue 1
High-field suppression of in-gap states in the Kondo insulator
journal, February 2007
- Caldwell, T.; Reyes, A. P.; Moulton, W. G.
- Physical Review B, Vol. 75, Issue 7
Fermi surface in the absence of a Fermi liquid in the Kondo insulator SmB6
journal, October 2017
- Hartstein, M.; Toews, W. H.; Hsu, Y. -T.
- Nature Physics, Vol. 14, Issue 2