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

Preprint

19 January 2000

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0001255

Abstract

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.

Keywords

ENERGY FUNCTIONAL
METASTABLE STATES
THEORY MULTIPLE
CORRELATED BAND
SPIN POLARIZED
ELECTRIC FIELD
BAND THEORY
MINIMA
LDA

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Version 1, 2000-01-19, ArXiv

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