Theoretical investigation of the bonding and elastic properties of nanolayered ternary nitrides

We have investigated the chemical bonding and the elastic properties of nanolayered M₂AN, where M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W and A=Al, Ga, and Ge, by ab initio calculations. The bulk modulus of M₂AN increases by a factor of 1. 8 as the valence electron concentration increases in the range calculated. This can be understood by filling the M d--N 2p hybridized states. Furthermore, as the valence electron concentration is increased, the coupling between MN and A layers is weakened. These findings are important since the here-investigated nitrides exhibit the bulk-modulus-to-c₄₄ ratio ranging from 1. 2 to 8. 0, exceeding even hexagonal BN. We hope that this work will inspire future experimental research on these so far close to uninvestigated ternary nitrides.