Abstract
We present an ab initio study of the structural, elastic and electronic properties of the antiperovskite compounds AlCSc 3 and AlNSc 3. The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. Single-crystal elastic constants were calculated and the polycrystalline elastic moduli were estimated according to Voigt, Reuss and Hill’s approximations. The band structure shows a metallic character of both compounds; strong hybridization between Sc d–C p (or N p) and Sc d–Al p states was observed from the partial density of states. A significant charge transfer from Al to C (or N) atoms was observed. Moreover, these compounds are bonded by a mixture of ionic–covalent bonding.
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