Ground and Metastable States in $γ$-Ce from Correlated Band Theory

Abstract

Multiple energy minima of the LDA+U energy functional are obtained for $γ$-Ce when it is implemented in a full potential, rotationally invariant scheme including spin-orbit coupling, and different starting local configurations are chosen. The lowest energy solution leads to a fully spin polarized 4f state and the lattice constant of $γ$-Ce. The higher energy local minima (additional self-consistent solutions) are shown to be strongly indicative of crystal electric field and multiplet excitations.