First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn

TL;DR

This study uses first-principles calculations to analyze how substituting different 3d transition metals affects the stability and magnetic properties of NdFe12-based compounds, identifying Co as a promising element.

Contribution

It provides new insights into the effects of 3d transition metal substitution on NdFe12 compounds, highlighting Co's positive impact on stability and magnetic properties.

Findings

Co improves thermodynamic stability of NdFe12 structure

Co substitution maintains high magnetization levels

Nitrogenation enhances crystal field parameters with Co substitution

Abstract

Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find that Co has positive effect on the stability of the ThMn12 structure. In contrast with Ti substitution, Co substitution does not reduce the magnetization significantly. The crystal field parameter <r^{2}>A_{0}^{2} is nearly unchanged by Co substitution, and nitrogenation to NdFe11Co greatly enhances <r^{2}>A_{0}^{2}. This suggests that Co is a good candidate as a substitutional element for NdFe12N.