Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds

2008

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be d…