Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach

F. Ayedun; P.O. Adebambo; B.I. Adetunji; V.C. Ozebo; J.A. Oguntuase; G.A. Adebayo

doi:10.1515/zna-2017-0036

Article

Increased Malleability in Tetragonal Zr_x Ti_1−x O₂ Ternary Alloys: First-Principles Approach

F. Ayedun , P.O. Adebambo , B.I. Adetunji , V.C. Ozebo , J.A. Oguntuase and G.A. Adebayo

Published/Copyright: May 17, 2017

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From the journal Zeitschrift für Naturforschung A Volume 72 Issue 6

Abstract

Tetragonal phase of Zr_x Ti_1−x O₂ 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 TiO₂. 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 O₂ at x=1 by the presence of an impurity state of transition metal Zr 5S² 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.

Keywords: Density Functional Theory; GGA; Rutile; Semiconductor; Ternary Alloy

Acknowledgments

F.A. appreciates the very useful discussions with Prof. Ari Paavo Seitsonen at the early stage of the study.

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Received: 2017-2-3

Accepted: 2017-4-23

Published Online: 2017-5-17

Published in Print: 2017-5-24

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Articles in the same Issue

https://doi.org/10.1515/zna-2017-0036

Keywords for this article

Density Functional Theory; GGA; Rutile; Semiconductor; Ternary Alloy