Pb-Pu superlattices: an example of nanostructured actinide materials.
Density functional theory applied to Pb-Pu superlattices reveals two competing phases separated by a Mott transition between itinerant and localized 5f electrons. One phase, corresponding to Pu's bulk alpha phase, exhibits paired up Pu planes, thereby broadening the 5f bandwidth. Allowing spin polarization to emulate the energetics of electron correlation leads to another phase with larger volume, narrow 5f bandwidth, and more uniform local crystal structure, similar to bulk fcc Pu.
Rudin
Sven P
SP
Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.