Electronic, thermoelectric and optical properties of vanadium oxides: VO2, V2O3 and V2O 5

TL;DRAbstract

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 based on Density Functional Theory (DFT), Plane Waves and Pseudopotentials (PPs). Electronic band structures are found to be influenced by crystal structure, crystal field splitting and strong hybridization between O2p and V3d bands. “Intermediate bands”, with narrow band widths, lying just below the higher conduction bands, are observed in V2O5 which play a critical role in optical and thermoelectric

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