Heusler compounds are attracting tremendous attention due to their significant magnetoresistance, half-metallicity, and other properties which are used in spintronics, magnetooptical, memory devices, etc. [1]. We performed first-principal calculations for compound Co2MnGa, taking into consideration antisite structural defects. Co2MnGa without antisite defects was confirmed to be a topological Weyl compound. The exact electronic states at E Fermi are 1.8 st./eV/f.u. in the majority spin and 0.58 st./eV/f.u. in the minority spin. Hence, the spin polarization is 52%. The magnetic moments are 0.73 (Co) μB, 2.91 (Mn) μB and -0.15 (Ga) μB, and the total moment of Co2MnGa is 4.22 μB, which is in good agreement with the experimentally reported moment of 4.05 μB, which corresponds to the accuracy of our theoretical calculation being as high as 96%, it was previously calculated to be between 3.07 and 4.21 μB [1]. For the Co1-Mn antisite defect, the magnetic moment decreases to 1.07 μB; for the Co2-Ga replacement, the magnetic moment is 1.85 μB. However, for the Co2-Mn antisite replacement, the total magnetic moment reaches up to 5.89 μB. Thus, the antisite defects in Co2MnGa result in different changes in the magnetic moments and metallic properties, following from the densities of electron states calculated in our study.
- Elphick, K.; Frost, W.; Samiepour, M.; Kubota, T.; Takanashi, K.; Sukegawa, H.; Mitani, S.; Hirohata, A. Heusler alloys for spintronic devices: review on recent development and future perspectives. STAM 2021, 22, 1, 235–271.https://doi.org/10.1080/14686996.2020.1812364