Electronic structure and magnetic properties of R 2Fe 17N 3

Abstract

Self-consistent, spin-polarized local spin density functional theory calculations have been performed for Sm 2Fe 17N 3, a new permanent magnetic material. Several cluster models were used to study the electronic structure of this system. The locations of nitrogen atoms was determined by total energy calculation. The s-d (s-f) exchange interaction for different Fe sites and Sm atoms was also evaluated. The role of N atoms in R 2Fe 17N 3−δ was discussed.