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Electronic, Thermoelectric And Optical Properties Of Vanadium Oxides: Vo2, V2o3 And V2o5, Chiranjivi Lamsal

Dissertations

Correlated electrons in vanadium oxides are responsible for their extreme sensitivity to external stimuli such as pressure, temperature or doping. As a result, several vanadium oxides undergo insulator-to-metal phase transition (IMT) accompanied by structural change. Unlike vanadium pentoxide (V₃O₃), vanadium dioxide (VO₃) and vanadium sesquioxide (V₃O₃) show I MT in their bulk phases. In this study, we have performed one electron Kohn-Sham electronic band-structure calculations of VO₃, V₃O₃ and V₂O₅ in both metallic and insulating phases, implementing a full ab-initio simulation package …