Electronic correlation induced expansion of Fermi pockets in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>δ</mml:mi></mml:math>-plutonium
Roxanne Tutchton, Wei-Ting Chiu, R. C. Albers, Gabriel Kotliar, Jian‐Xin Zhu
Abstract
Plutonium is a critically important material as the behavior of its $5f$ electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The $\ensuremath{\delta}$ phase of plutonium ($\ensuremath{\delta}$-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of $\ensuremath{\delta}$-Pu together with calculations of the de Haas--van Alphen frequencies. We find a large ($\ensuremath{\sim}200%$) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.