Electronic, Magnetic, and Mechanical Properties of YX′CrZ (X′ = Fe, Co, Ni; Z = Si, Ge, Sn) Quaternary Heusler Alloys

In this paper, structural stability of YX ' CrZ (X ' = Fe, Co, Ni; Z = Si, Ge, Sn) quaternary Heusler alloys are analysed. The structure stability is analysed among three different phases namely alpha, beta, and gamma phases of F-43m crystal structure. It is predicted that gamma-phase is the lowest energy phase for YFeCrSi, YFeCrGe, YFeCrSn, YCoCrSi, YCoCrGe, YCoCrSn, YNiCrSi, and YNiCrSn and beta-phase for YNiCrGe. The strong hybridization of the states of 3d-Fe, 3d-Co, and 3d-Ni observed in density of states plot leads to half metallicity in YX ' CrZ (X ' = Fe, Co ; Z = Si, Ge, Sn) at normal pressure. All these quaternary alloys are ferromagnetic at normal pressure. These alloys are found to be mechanically stable.

Automated summary

The structural stability of YX 'CrZ (X '= Fe, Co, Ni; Z = Si, Ge, Sn) quaternary Heusler alloys was analyzed, predicting the lowest energy phase for each combination. The strong hybridization between 3d-Fe, 3d-Co, and 3d-Ni states leads to half metallicity in these alloys at normal pressure, which are all found to be ferromagnetic and mechanically stable.