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: TixMe1-xN and TaxMe1-xN (Me=Ti,Zr,Hf,Nb,Ta,Mo,W) over the whole x range (0<x<1) grown by Pulsed Laser Deposition (PLD) and by Dual Ion Beam Sputtering. We study the stability of the rocksalt structure in all these films experimentally and theoretically through ab-initio calculations. We investigate the validity of Vegard''s rule and the effect of growth-dependent stresses to the lattice constant. [Copyright &y& Elsevier]