DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments
Romain Schira, Camille Latouche
Abstract
Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr<sub>2</sub>V<sub>2</sub>O<sub>7</sub>, Ba<sub>2</sub>V<sub>2</sub>O<sub>7</sub>, Ca<sub>2</sub>VO<sub>4</sub>Cl, Sr<sub>2</sub>VO<sub>4</sub>Cl, Mg<sub>3</sub>V<sub>2</sub>O<sub>8</sub> and Zn<sub>3</sub>V<sub>2</sub>O<sub>8</sub>.
Topics & Concepts
ChemistryVanadateVanadiumElectronic structureDensity functional theoryCrystallographyPhysical chemistryInorganic chemistryComputational chemistryAdvanced Condensed Matter PhysicsCatalysis and Oxidation ReactionsTransition Metal Oxide Nanomaterials