Stability and magnetic properties of grain boundaries in the inverse Heusler phase Fe$_2$CoGa and in bcc Fe (2110.15896v1)

Abstract: We investigate grain boundaries (GBs) in the cubic inverse Heusler phase Fe$_2$CoGa by means of first principles calculations based on density functional theory. Besides the energetic stability, the analysis focuses on the magnetic properties of a set of 16 GB structures in this intermetallic phase. We determine the integrated excess magnetization across the GB and analyze it in terms of the projected local magnetic moments of the atoms and their local Voronoi volumes. The results are systematically compared to those of corresponding GBs in body-centered cubic (bcc) Fe. The studied GBs in Fe$_2$CoGa may have a considerably increased magnetization at the GB, up to more than twice as much as in bcc Fe, depending on the GB type, while geometrical quantities like GB widening or local GB excess volume distributions are similar for both phases. We explain this difference by the higher flexibility of the ternary Fe$_2$CoGa phase in compensating the disturbance of a crystal defect by structural relaxation. The GB structures therefore have a lower energy accompanied with increased local magnetic moments of the Co and half of the Fe atoms within a distance of a few angstrom around the GB plane.