Correcting the corrections for charged defects in crystals
Aron Walsh
Abstract
While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative predictions of the formation energies of defect species and their spectroscopic signatures.
Topics & Concepts
Statistical physicsTheoretical physicsPhysicsComputer scienceElectronic and Structural Properties of OxidesSurface and Thin Film PhenomenaMachine Learning in Materials Science