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2 tural and magnetic phase transitions in these systems began more than four decades ago13, 14. Since then, many efforts have been made to design the material via composition engineering and hydrostatic pressure such that the Tt and Tc coincide at or near room temperature. 15–26 However there are fewer studies that have explored the electronic structure of these materials using density functional theory (DFT) and show how that may relate to caloric properties. One DFT study explored the impact of Mn-substitution for Fe in MnxFe1− xNiSi compound (where x= 0, 0.35, 0.75, 1), and found a non-monotonic change in the total magnetic moment. 27 A more comprehensive DFT study was conducted by Biswas et al24, where they explored the role of Mn-site substitution with Ti, V, Cr, Fe and Co in MnNiSi. In the same work, Biswas et al then proceeded to study the impact of X-site substitution of the Mn0. 5Fe0. 5NiX …