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 · Tue May 29 00:00:00 EDT 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)

Grant/Contract Number:: 89233218CNA000001; LDRD-DR 20160085DR; AC52-06NA25396

OSTI ID:: 1524404

Alternate ID(s):: OSTI ID: 1439384

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

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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