Hüter, C.; Nguyen, C.-D.; Spatschek, R. P.; Neugebauer, J.: Scale bridging between atomistic and mesoscale modelling: Applications of amplitude equation descriptions. Modelling and Simulation in Materials Science and Engineering 22 (3), 034001 (2014)
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.