Electronic structure of gadolinium complexes in ZnO in the GW approximation

TL;DR

This study uses advanced computational methods to explore how intrinsic defects influence the electronic structure of gadolinium complexes in ZnO, revealing challenges for ferromagnetism.

Contribution

It applies the GW approximation combined with density-functional theory to analyze defect effects on Gd-doped ZnO's electronic properties.

Findings

Vacancies and interstitials alter electronic structure

Gd-f and d states are strongly localized

Carrier-mediated ferromagnetism may be difficult

Abstract

The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and interstitials affect the electronic structure of Gd doped ZnO. However, the strong localization of the Gd-$f$ and $d$ states suggest that carrier mediated ferromagnetism in this material may be difficult to achieve.