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We present a first-principles investigation of NdFe$_{12}$ and NdFe$_{12}$X(X = B, C, N, O, F) crystals with the ThMn$_{12}$ structure. Intersite magneticcouplings in these compounds, so-called exchange couplings, are estimated byLiechtenstein's method. It is found that the Nd--Fe couplings are sensitive tothe interstitial dopant X, with the Nd--Fe(8j) coupling in particular reducedsignificantly for X = N. This suggests that the magnetocrystalline anisotropydecays quickly with rising temperature in the X = N system althoughnitrogenation has advantages over the other dopants in terms of enhancinglow-temperature magnetic properties. The Curie temperature is also calculatedfrom the magnetic couplings by using the mean field approximation. Introductionof X enhances the Curie temperature, with both structural changes and chemicaleffects found to play important roles in this enhancement.

First-principles study of intersite magnetic couplings in NdFe$_{12}$ and NdFe$_{12}$X (X = B, C, N, O, F)