Abstract
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. These results demonstrate that PuB4 is a promising actinide material to investigate the interplay of electronic correlations and nontrivial topology.
| Original language | English |
|---|---|
| Article number | 201114 |
| Journal | Physical Review B |
| Volume | 97 |
| Issue number | 20 |
| DOIs | |
| State | Published - May 29 2018 |
| Externally published | Yes |
Funding
We immensely appreciate Zach Fisk and Priscila Rosa for assistance with the crystal growth and gratefully acknowledge the Los Alamos National Laboratory Laboratory Directed Research and Development (LDRD-DR 20160085DR) for support (J.C., W.Z., L.E.W., Z.H., R.D.McD., P.H.T., J.D.T., S.A.K., E.D.B., J.-X.Z., F.R.). Portions of this work were also supported by the LDRD office through a Darleane Christian Hoffman Distinguished Postdoctoral Fellowship (S.K.C.). We also acknowledge support through the LANL Heavy Element Chemistry Program that is funded by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (V.M., B.L.S.). Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. DE-AC52-06NA25396). We immensely appreciate Zach Fisk and Priscila Rosa for assistance with the crystal growth and gratefully acknowledge the Los Alamos National Laboratory Laboratory Directed Research and Development (LDRD-DR 20160085DR) for support (J.C., W.Z., L.E.W., Z.H., R.D.McD., P.H.T., J.D.T., S.A.K., E.D.B., J.-X.Z., F.R.). Portions of this work were also supported by the LDRD office through a Darleane Christian Hoffman Distinguished Postdoctoral Fellowship (S.K.C.). We also acknowledge support through the LANL Heavy Element Chemistry Program that is funded by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (V.M., B.L.S.). Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. DE-AC52-06NA25396).
| Funders | Funder number |
|---|---|
| Office of Basic Energy Sciences | |
| U.S. Department of Energy | DE-AC52-06NA25396 |
| National Nuclear Security Administration | |
| Laboratory Directed Research and Development | LDRD-DR 20160085DR |
| Los Alamos National Laboratory | |
| Chemical Sciences, Geosciences, and Biosciences Division |