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We investigate grain boundaries (GBs) in the cubic inverse Heusler phaseFe$_2$CoGa by means of first principles calculations based on densityfunctional theory. Besides the energetic stability, the analysis focuses on themagnetic properties of a set of 16 GB structures in this intermetallic phase.We determine the integrated excess magnetization across the GB and analyze itin terms of the projected local magnetic moments of the atoms and their localVoronoi volumes. The results are systematically compared to those ofcorresponding GBs in body-centered cubic (bcc) Fe. The studied GBs inFe$_2$CoGa may have a considerably increased magnetization at the GB, up tomore than twice as much as in bcc Fe, depending on the GB type, whilegeometrical quantities like GB widening or local GB excess volume distributionsare similar for both phases. We explain this difference by the higherflexibility of the ternary Fe$_2$CoGa phase in compensating the disturbance ofa crystal defect by structural relaxation. The GB structures therefore have alower energy accompanied with increased local magnetic moments of the Co andhalf of the Fe atoms within a distance of a few angstrom around the GB plane.

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