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

dc.contributor.authorAyedun, F.
dc.contributor.authorAdebambo, P.O
dc.contributor.authorAdetunji, B.I
dc.contributor.authorOzebo, V.C
dc.contributor.authorOguntuase, J.A
dc.contributor.authorAdebayo, G.A
dc.date.accessioned2022-01-08T12:57:58Z
dc.date.available2022-01-08T12:57:58Z
dc.date.issued2017
dc.descriptionScholarly articlesen_US
dc.description.abstractTetragonal phase of ZrxTi1−xO2 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 calcula tions show a direct band gap at x = 0, while at other con centrations, an indirect band gap is observed. Electronic structure analysis shows that Zr alloying is capable of lowering the band gap transition of ZrxTi1−xO2 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.en_US
dc.identifier.citationAyedun, F., P.O. Adebambo,., B.I Adetunji,., V.C Ozebo, J.A. Oguntuase, G.A. Adebayo (2017). Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach. Zeitschrift für Naturforschung A, 76 (6) 567 - 572en_US
dc.identifier.urihttps://doi.org/10.1515/zna-2017-0036
dc.identifier.urihttps://ir.unilag.edu.ng/handle/123456789/10012
dc.language.isoenen_US
dc.publisherDe-Gruyter, Germanyen_US
dc.subjectDensity Functional Theory; GGA; Rutile; Semiconductor; Ternary Alloyen_US
dc.subjectDensity functional theoryen_US
dc.subjectCGAen_US
dc.subjectRutileen_US
dc.subjectSemi conductoren_US
dc.titleIncreased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approachen_US
dc.typeArticleen_US
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