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Tetragonal phase of Zr  x   Ti 1− x   O 2  ternary alloys is studied using generalized gradient approximation (GGA) projector augmented wave-based density functional theory (DFT). The calculations are used to characterize alloying effects of Zr substituting Ti in tutile TiO 2 . Band gap calculations show a direct band gap at  x =0, while at other concentrations, an indirect band gap is observed. Electronic structure analysis shows that Zr alloying is capable of lowering the band gap transition of Zr  x   Ti 1− x   O 2  at  x =1 by the presence of an impurity state of transition metal Zr 5S 2  on the upper edge of the valence band. The addition of Zr also results in the corresponding increment in lattice constant with the material becoming more ductile and malleable.

Increased Malleability in Tetragonal Zr x Ti 1− x O 2 Ternary Alloys: First-Principles Approach