PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization
Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni, Emiliano Laudadio
Abstract
A VO 2 (B) polymorph has been thoroughly investigated by means of density functional theory (DFT) calculations to evaluate the structure, Raman spectrum, cohesive energy, phonon band structure, an delectronic and optical properties.
Topics & Concepts
Density functional theoryRaman spectroscopyCharacterization (materials science)Materials scienceVanadiumVanadium dioxidePhononElectronic band structureCrystallographyComputational chemistryNanotechnologyChemistryCondensed matter physicsOpticsPhysicsThin filmMetallurgyTransition Metal Oxide NanomaterialsGas Sensing Nanomaterials and SensorsCatalysis and Oxidation Reactions