Self-interaction-corrected local-spin-density calculations for rare earth materials

The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) app roximation is discussed With emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC- LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the ce rium compounds the onset off-electron delocalization can be accurately desc ribed, including the intricate isostructural phase transitions in elemental cerium and CeP. In Pr and Sm the equilibrium lattice constant and zero tem perature equation of state is greatly improved in comparison with the LSD r esults. (C) 2000 John Wiley & Sons, Inc.