Structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds.

The structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds are investigated by x-ray powder diffraction, differential scanning calorimetry (DSC), magnetic measurements, and first-principles calculations. Results indicate that all samples undergo a martensitic transition from the Ni₂In-type parent phase to TiNiSi-type orthorhombic phase at high temperatures. The substitution of Co(Fe) for Mn in Mn_1-xCo_xNiSi (x=0.2, 0.3, and 0.4) and Mn_1-yFe_yNiSi (y=0.26, 0.30, 0.36, 0.46, and 0.55) samples decreases the structural transition temperature and Curie temperature of martensite. The martensite phases show a typical ferromagnetic behavior with saturation field being basically unchanged with increasing Co(Fe) content, while the saturation magnetization shows a decreasing tendency. The theoretically calculated moments are in good agreement with the experimentally measured results. The orbital hybridizations between different 3d elements are analyzed from the distribution of density of states. [ABSTRACT FROM AUTHOR]