First-principles study of structural, electronic, andmagnetic properties of Mn₄XGe₃ (X =Fe,Co,Ni)

In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn₅Ge₃ by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn₄FeGe₃ and Mn₄CoGe₃ have much higher spin-polarization than original intermetallic compound Mn₅Ge₃, although the spin polarization of Mn₄NiGe₃ is lower than that of Mn_5Ge₃. The calculated result is in agreement with experiment in the case of Mn₄FeGe₃. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.