Structure, stability and bonding of ternary transition metal nitrides

Abstract Ternary transition metal nitrides have gained special attention in an effort to improve further the properties of the corresponding binary compounds. In this work, we present a comparative study of a very wide range of ternary transition metal nitrides of the form: Ti x Me 1-x N and Ta x Me 1-x N (Me = Ti,Zr,Hf,Nb,Ta,Mo,W) over the whole x range (0  ab-initio calculations. We investigate the validity of Vegard's rule and the effect of growth-dependent stresses to the lattice constant.