Electronic structure, hyperfine interactions, and radial densities in the Fe1+ tetrahedral sulfide as calculated by the multiple-scattering method.

Abstract

Spin-polarized multiple-scattering calculations have been performed for the ${\mathrm{FeS}}_{4}^{7\mathrm{\ensuremath{-}}}$ cluster in order to investigate the uncommon ${\mathrm{Fe}}^{1+}$ charge state observed in ZnS. The calculated electronic structure, charge and spin densities, and atomic populations are used to interpret the measured hyperfine interactions. The overall good agreement between theory and experiment supports the presence of monovalent--charge-state ${\mathrm{Fe}}^{1+}$ in the M\"ossbauer spectra emitted by $^{57}\mathrm{Co}$ diluted in ZnS.