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We search for new fully compensated half metals, in which only one electronicspin channel is conducting and there exists no net magnetic moment. We focus onhalf Heusler alloys and we examine the physical consequence of differentcrystal structures found in the literature for these compounds, XMnZ, with atransition metal element, such as Cr, Mn, and Fe for X and a nonmetallicelement, such as P, Sb and Si for Z. The structures differ in the placement ofvoids in the L2$_1$ structure of the full Heulser alloy. One structure has thevoid at (1/4, 3/4, 1/4)a and the other places the void at (0.0, 0.0, 1/2)a. Thefirst structure is expected to have greater d-p hybridization between Mn andthe Z atom. The other exhibits strong d-d hybridization between the nearestneighboring transition metal elements. Five XMnZ compounds are considered alongwith the previously studied CrMnSb in the second structure, which serves as areference. Besides the CrMnSb, only one other alloy, MnMnSi, shows fullycompensated half metallic properties in both structures. Both these alloys obeythe Slater-Pauling electron counting rule for half Hesuler alloys. Thedifferences between CrMnSb and MnMnSi in the two structures are discussed basedon their atomic properties. In the search for fully compensated half metals intransition metal-based half Heusler alloys, we suggest using the counting ruleas a guide.

Comparison of two structures for transition-metal-based half Heusler alloys exhibiting fully compensated half metallicity