Structural and Electronic Properties of Pure Ta, TaNO, and TaZrNO with Ab Initio Calculations

This paper presents the results of self-consistent first-principle calculations for the crystal structure and electronic structure of pure tantalum, TaNO, and TaZrNO within density functional theory (DFT) for the sake of comparison and shows the influence of allowing elements on the interatomic distance and the Fermi level. The large total densities of states (TDOS) value for TaZrNO implies the highest electronic conductivity. The difference in values is due to the Zr metallic atoms presence in TaZrNO compound. There is a strong interaction between Ta and (N, O) ( Ta − N = 0.39 , Ta − O = 0.21 ) in TaON compound, and Zr presence increases this interaction ( Ta − N = 1.74 , Ta − O = 0.30 ) in TaZrON compound.