Band Gap in Magnetic Insulators from a Charge Transition Level Approach
Luis A. Cipriano, Giovanni Di Liberto, Sergio Tosoni, Gianfranco Pacchioni
Abstract
can be computed accurately using the charge transition level (CTL) scheme. This procedure is based on the calculation of energy levels of charged states and goes beyond the approximations inherent to the Kohn-Sham (KS) approach. The novel and relevant aspect of this work is the extension of CTLs from the domain of point defects to a bulk property such as the band gap. The results show that the calculation based on CTLs provides band gaps in better agreement with experiments than the KS approach, with direct insight into the nature of the gap in these complex systems.
Topics & Concepts
Band gapAtomic orbitalDensity functional theoryStrongly correlated materialPhysicsElectronHubbard modelMott insulatorLattice (music)Electronic band structureCondensed matter physicsElectronic structureMaterials scienceQuantum mechanicsAcousticsSuperconductivityAdvanced Condensed Matter PhysicsMagnetic and transport properties of perovskites and related materialsZnO doping and properties