Abstract
In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr2-x Fe x MnSi (, 1, and 2) by density functional theory calculations using the CASTEP with the generalized gradient approximation for the exchange-correlation functional. Our calculation results show that the Cr2MnSi, CrFeMnSi and Fe2MnSi alloys exhibit excellent half-metallic materials, and half-metallic band gap will be larger as the number of Fe atoms increases. The magnetism originates from the spin contribution of Cr-, Fe- and Mn-d orbital electrons and the strong hybridization between them. The total magnetic moment of Cr2-x Fe x MnSi (, 1, and 2) remains an integer value when the lattice parameter is changed within a narrow range, and the range will be larger as the number of Fe atoms increases. Investigation of elastic properties shows that the Cr2-x Fe x MnSi (, 1, and 2) alloys are ductile and anisotropic materials.
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