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

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

2000-01-19

arxiv.org/abs/cond-mat/0001255v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

Multiple energy minima of the LDA+U energy functional are obtained for $\gamma$-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 $\gamma$-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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