Dick, A.: Ab initio STM and STS simulations on magnetic and nonmagnetic metallic surfaces. Dissertation, University of Paderborn, Paderborn, Germany (2008)
Hausmann, K.: Cementite in Ferrite from First-Principles: Influence of Substitutional Impurities on Thermodynamic Stability. Diploma, RWTH Aachen, Aachen, Germany (2011)
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.