Tuning the magnetoelastic transition in (Mn,Fe)2(P,Si) by B, C, and N doping

Abstract The critical temperature and first-order character of the magnetoelastic transition in (Mn,Fe) 2 (P,Si) are tunable by doping the structure with B, C and N atoms. Neutron diffraction experiments reveal that B substitutes Si on the 1 b site of the hexagonal P-62m structure, C occupies the interstitial 6 j and 6 k sites, while N distributes on both the 1 b and interstitial 6 j and 6 k sites. The tuning mechanism has been discussed in terms of the subtle variations in electronic configuration around the Fe atoms, which can be used to tailor the magnetoelastic transition.