Ground and metastable states in γ-Ce from correlated band theory

The effects of electron correlation on the electronic structure and spin and orbital magnetic properties of the f.c.c. Ce were investigated using the relativistic (with spin-orbit coupling included) full-potential linearized augmented plane wave implementation of correlated band theory ('LDA+U'). Multiple energy minima of the LDA+U energy functional are obtained for gamma -Ce. 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 low-energy excitations. (C) 2001 Elsevier Science B.V. All rights reserved.