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The structural transitions, magnetic properties, and electronic structures ofCo(Fe)-doped MnNiSi compounds are investigated by x-ray powder diffraction(XRD), differential scanning calorimetry (DSC), magnetic measurements, andfirst-principles calculations. Results indicate that all samples undergo amartensitic transition from the Ni2In-type parent phase to TiNiSi-typeorthorhombic phase at high temperatures. The substitution of Co(Fe) for Mn inMn1-xCoxNiSi (x = 0.2, 0.3, 0.4) and Mn1-yFeyNiSi (y = 0.26, 0.30, 0.36, 0.46,0.55) samples decreases the structural transition temperature (Tt) and Curietemperature of martensite (TCM). The martensite phases show a typicalferromagnetic behavior with saturation field (HS) being basically unchangedwith increasing Co(Fe) content, while the saturation magnetization (MS) shows adecreasing tendency. The theoretically calculated moments are in good agreementwith the experimentally measured results. The orbital hybridizations betweendifferent 3d elements are analyzed from the distribution of density of states.

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