Electronic structure and magnetic properties of R2Fe17Nx (x=0,3,4) and R2Fe17Cx (x=0,3), (R=Sm,Nd)

Abstract

The electronic structure and magnetic properties of rare-earth iron compounds R2Fe17Nx (x=0,3,4) and R2Fe17Cx (x=0,3) (R=Sm,Nd) have been studied by the self-consistent, spin-polarized local spin density functional theory calculations. Several cluster models were used to study the electronic structure of these compounds. For the R2Fe17Nx and R2Fe17Cx (x=0,3), the 9(e) sites in a unit cell are considered as occupied by N or C atoms. The additional N atom in the x=4 case is considered as occupying the 3(b) sites. The distribution of electrons and the magnetic moments for four kinds of crystalline inequivalent Fe atoms, Sm (Nd) and N(C) are calculated. The role of N or C atom in above compounds were discussed.