Self-Interaction Free Relativistic Local Spin Density Approximation: Equivalent of Hund's Rules inγ-Ce

Abstract

In this Letter we present an {ital ab initio,} density functional theory, justification for the validity of Hund{close_quote}s type of rules in the solid state with localized electrons. We demonstrate that an orbital dependent functional, such as the self-interaction-corrected local spin density, is capable of fully describing the localized nature of the f state, so that all three Hund{close_quote}s rules are fulfilled. We argue this on the basis of linear-muffin-tin-orbital calculations in the atomic-sphere approximation for the {gamma} phase of Ce. {copyright} {ital 1997} {ital The American Physical Society}