Theory of defect complexes in insulators

Abstract

Defect complexes exhibit intricate electronic spectra, which can neither be described as a superposition of the constituent defect spectra, nor via conventional perturbative treatment applied thereupon. Instead, one must evaluate changes in the all-electron wave function in order to predict defect complex spectra. To this end, I present a theory that predicts the defect complex electronic structure from the spectra of its constituents via atomic shielding constants, derived from a local charge conservation rule. This theory should be considered an alternative to perturbation theories and can be used to describe the wave-function mechanics of any chemical system.