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Title: Experimental and theoretical study of topology and electronic correlations in PuB 4

Abstract

We synthesize single crystals of PuB 4 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 Z 2 topological invariant using the Wilson loop method, and the surface electronic structure from slab calculations, we find that PuB 4 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 PuB 4 is a promising actinide material to investigate the interplay of electronic correlations and nontrivial topology.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (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) (SC-22)
OSTI Identifier:
1524404
Alternate Identifier(s):
OSTI ID: 1439384
Report Number(s):
[LA-UR-18-21188]
[Journal ID: ISSN 2469-9950; PRBMDO]
Grant/Contract Number:  
[89233218CNA000001; LDRD-DR 20160085DR; AC52-06NA25396]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
[ Journal Volume: 97; Journal Issue: 20]; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Material Science

Citation Formats

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, and Ronning, Filip. Experimental and theoretical study of topology and electronic correlations in PuB4. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.201114.
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. Experimental and theoretical study of topology and electronic correlations in PuB4. United States. doi:10.1103/PhysRevB.97.201114.
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, and Ronning, Filip. Tue . "Experimental and theoretical study of topology and electronic correlations in PuB4". United States. doi:10.1103/PhysRevB.97.201114. https://www.osti.gov/servlets/purl/1524404.
@article{osti_1524404,
title = {Experimental and theoretical study of topology and electronic correlations in PuB4},
author = {Choi, Hongchul and Zhu, Wei and Cary, S. K. and Winter, Laurel Elaine and Huang, Zhoushen and McDonald, Ross David and Mocko, Veronika and Scott, Brian Lindley and Tobash, Paul H. and Thompson, Joe David and Kozimor, Stowsh Anthony and Bauer, Eric Dietzgen and Zhu, Jian -Xin and Ronning, Filip},
abstractNote = {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.},
doi = {10.1103/PhysRevB.97.201114},
journal = {Physical Review B},
number = [20],
volume = [97],
place = {United States},
year = {2018},
month = {5}
}

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Figures / Tables:

FIG. 1 FIG. 1: (a) The crystal structure of PuB4. (b) Top view of the structure shows the non-symmorphic symmetry, generated by the combined symmetry of mirror and translation symmetries. The local density of states (LDOS) in PuB4 with (red) and without (blue) SOC are calculated with the DFT method for (c)more » the Pu-d and (d) the Pu-f states. The green arrows represent the gap formation with SOC.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.