Overview

In this project, we study the influence of the Fermi energy on the charge state and lattice relaxation of dopants, impurities and defect complexes including their kinetic behavior. Based on the accurate prediction of defect formation energies and transition levels, the interplay of intrinsic and extrinsic defects is investigated. A particular focus is placed on transition metal (TM) doping, where the transition metal ions can in principle have several valence states due to the interplay of competing interactions. Moreover, we specifically develop a formalism to describe the transition from the dilute limit to doping levels beyond the dilute limit.