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

A. B. Shick·W. E. Pickett·A. I. Liechtenstein
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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.

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A. B. Shick, W. E. Pickett, A. I. Liechtenstein. 2000-01-19. Ground and Metastable States in $γ$-Ce from Correlated Band Theory. https://arxiv.org/abs/cond-mat/0001255

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