Employing ab initio electronic structure methods, in this study, I examine the effect of order on the spin gapless semiconducting behavior of the Mn2CoAl Heusler compound. The occurrence of atomic disorder in general destroys the spin gapless semiconductivity observed in the inverse XA lattice structure; however, in some cases, novel magnetic configurations emerge. In the case of structures derived from the XA structure, where only Mn-Co or Mn-Al atoms are mixed, Mn2CoAl alloy presents a half-metallic magnetic character. In the case of full disorder (A2 lattice structure), where atoms occupy all sites with the same probability, the ground state is an antiferromagnetic metallic one. The L21 and B2 lattice structures, where Mn atoms occupy both sites of a similar local environment, correspond to a ferromagnetic state of very high spin magnetic moment per formula unit. The present study encompasses a much larger variety of disordered structures in comparison with other studies in the literature. It concludes that the control and minimization of the concentration of impurities at anti-sites is imperative to achieving optimal performance in spintronic devices based on spin gapless semiconducting Mn2CoAl.
I. Galanakis (Tue,) studied this question.