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.
@article{arxiv.1709.09967,
title = {Electronic structure of gadolinium complexes in ZnO in the GW approximation},
author = {A. L. Rosa and Th. Frauenheim},
journal= {arXiv preprint arXiv:1709.09967},
year = {2018}
}