Plutonium hexaboride is a correlated topological insulator.

Area of Science:

• Condensed Matter Physics
• Materials Science
• Nuclear Engineering

Background:

• Topological insulators are materials with unique electronic properties.
• Plutonium compounds are of interest for nuclear applications but require detailed characterization.

Purpose of the Study:

• To predict the electronic and topological properties of plutonium hexaboride (PuB(6)).
• To assess PuB(6) as a potential nuclear fuel material.

Main Methods:

• Combined dynamical mean-field theory and density functional theory (DMFT+DFT).
• Calculation of topological invariants (Z(2)).
• Analysis of electronic band structure and surface states.

Main Results:

• PuB(6) predicted as a strongly correlated topological insulator.
• Plutonium exhibits an intermediate valence state (Pu(2.7+)).
• Metallic surface states with Dirac cones and large Fermi pockets observed, leading to high surface thermal conductivity.
• PuB(6) possesses a very high melting temperature.

Conclusions:

• PuB(6) exhibits ideal solid-state properties for nuclear fuel.
• Its topological nature and electronic structure warrant further experimental investigation.