Formation of localized hole states in complex oxides

Abstract

Defect electrons (holes) play an important role in most technologically important complex oxides; many of which possess perovskite-related structures. In this contribution we present the first detailed characterization of localized hole states in such materials. Our investigations employ advanced embedded-cluster calculations which consistently include electron correlations and defect-induced lattice relaxations. This is necessary in order to account for the variety of possible hole-state manifestations.