Localization and Magnetism of an Interstitial Iron Impurity in Silicon

Abstract

The apparent dichotomy between the covalently delocalized nature of Si: Fe (as suggested by its reduced hyperfine field, its extended spin density, and the occurrence of two closely spaced stable charge states within 0.4 eV) and the atomically localized picture (suggested, among other reasons, by the stability of a high-spin ground-state configuration) is resolved through a self-consistent Green's-function calculation with the self-interaction-corrected local-spin-density formalism.