Abstract
The electronic and magnetic properties of Nd(2)Fe(17) and Nd(2)Fe(17)X(3) (X = C or N) compounds have been calculated using the first-principles density functional calculations. Among these, the nitrogen and carbon interstitial compounds exhibit all of the required properties such as a saturation moment of 1.6 T, Curie temperature of 700-750 K, however easy magnetic axis lies in the planar direction making them less attractive for permanent magnet applications. The calculated magnetocrystalline anisotropy energy is found to be -2.7 MJ/m(3) for Nd(2)Fe(17)C(3) and -4.7 MJ/m(3) for Nd(2)Fe(17)N(3). We further explored the possibility of changing the easy axis direction through La/Ce alloying at Nd site. Although the MAE is found to be smaller in magnitude for all the La/Ce alloys it still maintains planar direction.