Electronic structure, magnetic properties, and elastic properties of full-Heusler alloys Cr2-xFexMnSi (x=0, 1, and 2)

Abstract In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr 2- 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 Cr 2 MnSi, CrFeMnSi and Fe 2 MnSi 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 Cr 2- 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 Cr 2- x Fe x MnSi ( , 1, and 2) alloys are ductile and anisotropic materials.