A DFT study of ZnO, Al2O3 and SiO2; combining X-ray spectroscopy, chemical bonding and Wannier functions
Gabriela B. Grad, E. Redondo González, Jorge Torres-Díaz, Edgardo V. Bonzi
Topics & Concepts
Wannier functionElectronic structureAb initioDensity functional theoryAb initio quantum chemistry methodsXANESChemistryBand bendingChemical bondElectronic band structureMaterials scienceMolecular physicsSpectroscopyCondensed matter physicsComputational chemistryOptoelectronicsMoleculePhysicsQuantum mechanicsOrganic chemistryAdvanced Chemical Physics StudiesThermal Expansion and Ionic ConductivityHeusler alloys: electronic and magnetic properties