High spin polarization in the disordered quaternary Heusler alloy FeMnVGa

In this paper, we report the successful synthesis of a Fe-based highly spin-polarized quaternary Heusler alloy FeMnVGa and its structural, magnetic, and transport properties probed through different experimental methods and theoretical techniques. Density functional theory (DFT) calculations performed on different types of structures reveal that the structure with Ga at 4a, V at 4b, Mn at 4c, and Fe at 4d (space group F¯43m) possess minimum energy among all the ordered variants. Ab initio simulations in the most stable ordered structure show that the compound is a ferromagnet having a large spin-polarization (89.9%). Neutron diffraction reveals that the compound crystallizes in disordered type-2 structure (space group Fm¯3m) in which Ga occupies at 4a, V 4b and Fe/Mn occupy 4c/4d sites with 50:50 proportions. The structural disorder is further confirmed by x-ray diffraction, extended x-ray absorption fine structure, 57Fe Mössbauer spectrometry results, and DFT calculations. Magnetization studies suggest that the compound orders ferromagnetically below TC∼293 K and the saturation magnetization follows the Slater-Pauling rule. Mössbauer spectrometry, along with neutron diffraction, suggest that Mn is the major contributor to the total magnetism in the compound, consistent with the theoretical calculations, which also indicates that spin polarization remains high (81.3%), even in the presence of such large atomic disorder. The robustness of the half-metallic ferromagnetic (HMF) property in the presence of disorder is a quite unique characteristic over other reported HMF in literature and makes this compound quite promising for spintronics applications. ©2023 American Physical Society.
The pre print of the the item from https://arxiv.org/abs/2303.08579 has been added.
Electrical properties, Polarization, Spin, Heusler alloys, Molecular structure, Magnetism, Crystal structure, X-ray Spectroscopy, Neutron diffraction
Gupta, S., Chakraborty, S., Bhasin, V., Pakhira, S., Dan, S., Barreteau, C., Crivello, J.-C., Jha, S. N., Avdeev, M., Greneche, J.-M., Bhattacharyya, D., Alleno, E., & Mazumdar, C. (2023). High spin polarization in the disordered quaternary Heusler alloy FeMnVGa. Physical Review B, 108(4), 045137. https://doi.org/10.1103/PhysRevB.108.045137