Insights into first-principles characterization of the monoclinic VO<sub>2</sub>(B) polymorph <i>via</i> DFT + U calculation: electronic, magnetic and optical properties
Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni, Emiliano Laudadio
Abstract
We have studied the structural, electronic, magnetic, and optical properties of the VO 2 (B) polymorph using first-principles calculations based on density functional theory (DFT).
Topics & Concepts
Monoclinic crystal systemCharacterization (materials science)CrystallographyMaterials scienceDensity functional theoryChemistryNanotechnologyComputational chemistryCrystal structureTransition Metal Oxide NanomaterialsGas Sensing Nanomaterials and SensorsGa2O3 and related materials