Ground and Metastable States in γ-Ce from Correlated Band Theory
Shick, A. B. · Pickett, W. E. · Liechtenstein, A. I.
Original · EN
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.
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