Lochner, F.; Eremin, I. M.; Hickel, T.; Neugebauer, J.: Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B 103 (5), 054506 (2021)
Lochner, F.: Interplay of Real Space and Electronic Structure for Iron-Based Superconductors: An ab initio Study. Dissertation, Ruhr-Universität Bochum, Germany (2021)
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.
The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property.