Electron dichotomy on the SrTiO$_3$ defect surface augmented by many-body effects

TL;DR

This paper investigates the complex electronic structure of SrTiO$_3$ surfaces with oxygen vacancies, revealing a dichotomy between weakly-correlated quasiparticles and localized in-gap states, and explores potential magnetic ordering.

Contribution

It combines density functional theory with dynamical-mean field theory to uncover many-body effects and electronic dichotomy on SrTiO$_3$ surfaces with oxygen vacancies, bridging theory and experiment.

Findings

Identification of weakly-correlated $t_{2g}$ quasiparticles.

Discovery of localized $e_g$ in-gap states with correlation signatures.

Analysis of surface instability towards magnetic order.

Abstract

In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the latter. Materials like the familiar SrTiO$_3$ compound that bridge or even abandon this characterization scheme are highly interesting. Here it is shown by means of combining density functional theory with dynamical-mean field theory that oxygen vacancies on the STO (001) surface give rise to a dichotomy of weakly-correlated $t_{2g}$ low-energy quasiparticles and localized 'in-gap' states of dominant $e_g$ character with subtle correlation signature. We furthermore touch base with recent experimental work and study the surface instability towards magnetic order.