2024/05/23 by Muñoz, Alexander R., Phelan, W. Adam, Cook, Matthew S. +6
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.2405.14816
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of α-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for α-Pu's ground state. The noncollinear ansatz accurately recovers the experimental phonon density of states, heat capacity, and thermal expansion. These new results on α-Pu along with recent results on δ-Pu demonstrate the efficacy of noncollinear ansatzes for the description of plutonium.