Isomer shifts in Zr₂Fe and Zr₃Fe

Abstract

The⁵⁷Fe isomer shifts in the crystalline compounds Zr₂Fe and Zr₃Fe are calculated. We use the standard first-principles linear-muffin-tin-orbital formalism in the atomic sphere approximation (LMTO-ASA) to obtain the electronic structure of the compounds. The electronic structure of pure Fe was also calculated with the same formalism, where the local spin density approximation for the exchange correlation term is used. We found that the calculated isomer shift values are in good agreement with the experimental values for Zr₂Fe and Zr₃Fe found in the literature.