2013/08/19 by Xiaoyu Deng, Kristjan Haule, Gabriel Kotliar · 3 citations
Physics and Astronomy · #Advanced Condensed Matter Physics #Condensed matter physics #Density functional theory #Electron #Fermi level #Geometry #Insulator (electricity) #Materials science #Nuclear physics #Physics #Plutonium #Quantum mechanics #Rare-earth and actinide compounds #Surface (topology) #Surface states #Topological Materials and Phenomena #Topological insulator #Topology (electrical circuits) #Valence (chemistry) #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.111.176404
published as Phys. Rev. Lett. 111, 176404 (2013) · 5 pages, 5 figures. References updated
arxiv created 2013/08/19 · openalex publication_date 2013/10/22 · arxiv updated 2013/10/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We predict that plutonium hexaboride (PuB(6)) is a strongly correlated topological insulator, with Pu in an intermediate valence state of Pu(2.7+). Within the combination of dynamical mean field theory and density functional theory, we show that PuB(6) is an insulator in the bulk, with nontrivial Z(2) topological invariants. Its metallic surface states have a large Fermi pocket at the X[over ¯] point and the Dirac cones inside the bulk derived electronic states, causing a large surface thermal conductivity. PuB(6) has also a very high melting temperature; therefore, it has ideal solid state properties for a nuclear fuel material.