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

In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr2-xFexMnSi (x = 0, 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-xFexMnSi (x = 0, 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-xFexMnSi (x = 0, 1, and 2) alloys are ductile and anisotropic materials. Copyright (C) 2021 EPLA

Automated summary

In this study, full-Heusler compounds Cr2-xFexMnSi were systematically investigated for their electronic structures, magnetic, and elastic properties using density functional theory calculations. The alloys exhibit excellent half-metallic properties, with the half-metallic band gap increasing as the number of Fe atoms increases. Magnetism originates from the spin contribution of Cr, Fe, and Mn orbital electrons and strong hybridization between them.