Formation of localized hole states in complex oxides

TL;DR

This paper provides the first detailed characterization of localized hole states in complex oxides with perovskite structures, using advanced calculations that include electron correlations and lattice relaxations.

Contribution

It introduces a comprehensive computational approach to study defect-induced localized hole states in complex oxides, accounting for electron correlations and lattice relaxations.

Findings

Identification of localized hole states in complex oxides

Demonstration of the importance of electron correlations

Insights into defect-induced lattice relaxations

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.