Experimental and theoretical study of topology and electronic correlations in PuB4

Choi, Hongchul; Zhu, Wei; Cary, S. K.; Winter, Laurel Elaine; Huang, Zhoushen; McDonald, Ross David; Mocko, Veronika; Scott, Brian Lindley; Tobash, Paul H.; Thompson, Joe David; Kozimor, Stowsh Anthony; Bauer, Eric Dietzgen; Zhu, Jian -Xin; Ronning, Filip

doi:10.1103/PhysRevB.97.201114

Title: Experimental and theoretical study of topology and electronic correlations in ${PuB}_{4}$

Journal Article · 28 May 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.97.201114 · OSTI ID:1524404

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We synthesize single crystals of PuB₄ using an Al-flux technique. Single-crystal diffraction data provide structural parameters for first-principles density functional theory (DFT) calculations. By computing the density of states, the Z₂ topological invariant using the Wilson loop method, and the surface electronic structure from slab calculations, we find that PuB₄ is a nonmagnetic strong topological insulator with a band gap of 254 meV. Our magnetic susceptibility, heat capacity, and resistivity measurements are consistent with this analysis, albeit with a smaller gap of 35 meV. DFT plus dynamical mean-field theory calculations show that electronic correlations reduce the size of the band gap, and provide better agreement with the value determined by resistivity. Furthermore, these results demonstrate that PuB₄ is a promising actinide material to investigate the interplay of electronic correlations and nontrivial topology.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1524404

Report Number(s):: LA-UR-18-21188

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 20 Vol. 97; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

The B-Pu (boron-plutonium) system Rogl, P.; Potter, P. E. Journal of Phase Equilibria, Vol. 18, Issue 5 https://doi.org/10.1007/BF02647703	journal	September 1997
Growth of YB6 single crystals Fisk, Z.; Schmidt, P. H.; Longinotti, L. D. Materials Research Bulletin, Vol. 11, Issue 8 https://doi.org/10.1016/0025-5408(76)90179-3	journal	August 1976
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions Kuneš, Jan; Arita, Ryotaro; Wissgott, Philipp Computer Physics Communications, Vol. 181, Issue 11 https://doi.org/10.1016/j.cpc.2010.08.005	journal	November 2010
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
Advances in containment methods and plutonium recovery strategies that led to the structural characterization of plutonium(IV) tetrachloride tris-diphenylsulfoxide, PuCl4(OSPh2)3 Cary, Samantha K.; Boland, Kevin S.; Cross, Justin N. Polyhedron, Vol. 126 https://doi.org/10.1016/j.poly.2017.01.013	journal	April 2017
Plutonium Borides Eick, Harry A. Inorganic Chemistry, Vol. 4, Issue 8 https://doi.org/10.1021/ic50030a037	journal	August 1965
Fluctuating valence in a correlated solid and the anomalous properties of δ-plutonium Shim, J. H.; Haule, K.; Kotliar, G. Nature, Vol. 446, Issue 7135 https://doi.org/10.1038/nature05647	journal	March 2007
Site-selective electronic correlation in α-plutonium metal Zhu, Jian-Xin; Albers, R. C.; Haule, K. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3644	journal	October 2013
Topological surface state in the Kondo insulator samarium hexaboride Kim, D. J.; Xia, J.; Fisk, Z. Nature Materials, Vol. 13, Issue 5 https://doi.org/10.1038/nmat3913	journal	March 2014
Surface Hall Effect and Nonlocal Transport in SmB6: Evidence for Surface Conduction Kim, D. J.; Thomas, S.; Grant, T. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03150	journal	November 2013
Valence Fluctuating State in SmB ₆ Kasuya, T.; Takegahara, K.; Fujita, T. Le Journal de Physique Colloques, Vol. 40, Issue C5 https://doi.org/10.1051/jphyscol:19795107	journal	May 1979
Status of surface conduction in topological insulators Barua, Sourabh; Rajeev, K. P. AIP Advances, Vol. 4, Issue 1 https://doi.org/10.1063/1.4864058	journal	January 2014
Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics Booth, C. H.; Jiang, Y.; Wang, D. L. Proceedings of the National Academy of Sciences, Vol. 109, Issue 26 https://doi.org/10.1073/pnas.1200725109	journal	June 2012
Large low-temperature Hall effect and resistivity in mixed-valent Sm B 6 Allen, J. W.; Batlogg, B.; Wachter, P. Physical Review B, Vol. 20, Issue 12 https://doi.org/10.1103/PhysRevB.20.4807	journal	December 1979
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Local atomic structure of α-Pu Espinosa, F. J.; Villella, P.; Lashley, J. C. Physical Review B, Vol. 63, Issue 17 https://doi.org/10.1103/PhysRevB.63.174111	journal	April 2001
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Electronic structure of mixed-valence semiconductors in the LSDA + U approximation. II. SmB 6 and YbB 12 Antonov, V. N.; Harmon, B. N.; Yaresko, A. N. Physical Review B, Vol. 66, Issue 16 https://doi.org/10.1103/PhysRevB.66.165209	journal	October 2002
Dynamical mean-field theory of a correlated gap formation in plutonium monochalcogenides Suzuki, M. -T.; Oppeneer, P. M. Physical Review B, Vol. 80, Issue 16 https://doi.org/10.1103/PhysRevB.80.161103	journal	October 2009
Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn 5 , CeCoIn 5 , and CeRhIn 5 Haule, Kristjan; Yee, Chuck-Hou; Kim, Kyoo Physical Review B, Vol. 81, Issue 19 https://doi.org/10.1103/PhysRevB.81.195107	journal	May 2010
Equivalent expression of Z 2 topological invariant for band insulators using the non-Abelian Berry connection Yu, Rui; Qi, Xiao Liang; Bernevig, Andrei Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075119	journal	August 2011
Termination-dependent surface in-gap states in a potential mixed-valent topological insulator: SmB 6 Kim, Junwon; Kim, Kyoo; Kang, Chang-Jong Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075131	journal	August 2014
Topological Kondo Insulators Dzero, Maxim; Sun, Kai; Galitski, Victor Physical Review Letters, Vol. 104, Issue 10 https://doi.org/10.1103/PhysRevLett.104.106408	journal	March 2010
Manifestation of Topological Protection in Transport Properties of Epitaxial Bi 2 Se 3 Thin Films Taskin, A. A.; Sasaki, Satoshi; Segawa, Kouji Physical Review Letters, Vol. 109, Issue 6 https://doi.org/10.1103/PhysRevLett.109.066803	journal	August 2012
Thickness-Independent Transport Channels in Topological Insulator Bi 2 Se 3 Thin Films Bansal, Namrata; Kim, Yong Seung; Brahlek, Matthew Physical Review Letters, Vol. 109, Issue 11 https://doi.org/10.1103/PhysRevLett.109.116804	journal	September 2012
Correlated Topological Insulators with Mixed Valence Lu, Feng; Zhao, JianZhou; Weng, Hongming Physical Review Letters, Vol. 110, Issue 9 https://doi.org/10.1103/PhysRevLett.110.096401	journal	February 2013
Plutonium Hexaboride is a Correlated Topological Insulator Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel Physical Review Letters, Vol. 111, Issue 17 https://doi.org/10.1103/PhysRevLett.111.176404	journal	October 2013
Dirac Semimetals in Two Dimensions Young, Steve M.; Kane, Charles L. Physical Review Letters, Vol. 115, Issue 12 https://doi.org/10.1103/PhysRevLett.115.126803	journal	September 2015
Magnetic and Semiconducting Properties of Sm B 6 Menth, A.; Buehler, E.; Geballe, T. H. Physical Review Letters, Vol. 22, Issue 7 https://doi.org/10.1103/PhysRevLett.22.295	journal	February 1969
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Correlation between Bulk Thermodynamic Measurements and the Low-Temperature-Resistance Plateau in SmB 6 Phelan, W. A.; Koohpayeh, S. M.; Cottingham, P. Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031012	journal	July 2014
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/RevModPhys.83.1057	journal	October 2011
Single-crystal structure validation with the program PLATON Spek, A. L. Journal of Applied Crystallography, Vol. 36, Issue 1, p. 7-13 https://doi.org/10.1107/S0021889802022112	journal	January 2003
The crystal structure of some plutonium borides McDonald, B. J.; Stuart, W. I. Acta Crystallographica, Vol. 13, Issue 5 https://doi.org/10.1107/S0365110X60001059	journal	May 1960
Actinide Topological Insulator Materials with Strong Interaction Zhang, X.; Zhang, H.; Wang, J. Science, Vol. 335, Issue 6075 https://doi.org/10.1126/science.1216184	journal	March 2012
SmB ₆ : A Promising Candidate for a Topological Insulator Takimoto, Tetsuya Journal of the Physical Society of Japan, Vol. 80, Issue 12 https://doi.org/10.1143/JPSJ.80.123710	journal	December 2011
Band Calculations on YbB ₁₂ , SmB ₆ and CeNiSn Yanase, Akira; Harima, Hisatomo Progress of Theoretical Physics Supplement, Vol. 108 https://doi.org/10.1143/PTPS.108.19	journal	January 1992
Fractional Topological Insulators: A Pedagogical Review Stern, Ady Annual Review of Condensed Matter Physics, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031115-011559	journal	March 2016
Topological Kondo Insulators Dzero, Maxim; Xia, Jing; Galitski, Victor Annual Review of Condensed Matter Physics, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031214-014749	journal	March 2016
Electronic structure and correlation effects in PuCoIn ₅ as compared to PuCoGa ₅ Zhu, Jian-Xin; Tobash, P. H.; Bauer, E. D. EPL (Europhysics Letters), Vol. 97, Issue 5 https://doi.org/10.1209/0295-5075/97/57001	journal	February 2012
Electronic Structure and Correlation Effects in PuCoIn5 as compared to PuCoGa5 Zhu, Jian-Xin; Tobash, P. H.; Bauer, E. D. arXiv https://doi.org/10.48550/arxiv.1106.4314	text	January 2011
Manifestation of Topological Protection in Transport Properties of Epitaxial Bi2Se3 Thin Films Taskin, A. A.; Sasaki, Satoshi; Segawa, Kouji arXiv https://doi.org/10.48550/arxiv.1204.1829	text	January 2012
Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics Booth, C. H.; Jiang, Yu; Wang, D. L. arXiv https://doi.org/10.48550/arxiv.1208.2234	text	January 2012
Plutonium hexaboride is a correlated topological insulator Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel arXiv https://doi.org/10.48550/arxiv.1308.2245	text	January 2013
Site-Selective Electronic Correlation in alpha-Plutonium Metal Zhu, Jian-Xin; Albers, R. C.; Haule, K. arXiv https://doi.org/10.48550/arxiv.1311.5251	text	January 2013
Dirac Semimetals in Two Dimensions Young, Steve M.; Kane, Charles L. arXiv https://doi.org/10.48550/arxiv.1504.07977	text	January 2015
Fractional Topological Insulators -- a Pedagogical Review Stern, Ady arXiv https://doi.org/10.48550/arxiv.1509.02698	text	January 2015
Maximally-localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David arXiv https://doi.org/10.48550/arxiv.cond-mat/0108084	text	January 2001

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