ELECTRONIC-STRUCTURE OF CERIUM IN THE SELF-INTERACTION-CORRECTED LOCAL SPIN-DENSITY APPROXIMATION

The electronic structure of cerium is calculated in the self-interaction corrected, local spin density approximation. In this formalism the electronic eigenstates may be described as either localized or delocalized. Two competing local minima of the total energy functional are found. The gamma phase is found to be excellently described with one f electron per atom being localized. In contrast, the alpha phase is best described with delocalized f electrons. The total energy is approximately equal in the two phases allowing for a low-pressure transition between them in accordance with experiment.