Calculated Electronic Structure and Magnetic Properties of a New Ternary Rare-Eart h-Iron Nitride R₂Fe₁₇N₃

Electronic structure and magnetic properties of a new permanent magnetic material R₂Fe₁₇N₃(R=Sm or Nd) have been studied with self-consistent, spin polarized local spin density functional theory calculation. Several cluster models were used to study the electronic structure of this system. The location
of nitrogen atoms was determined by total energy calculation for clusters with various possible N sites in crystal. The distribution of electrons and the magnetic moments for four kinds ofinequivalent Fe atoms have been obtained. The s-d (s-f) exchange interaction for different Fe sites and Sm atoms was also evaluated. The role of nitrogen atoms in R₂Fe₁₇N_δ (δ=0.3) was discussed.