Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: CALPHAD assessments using T > 0K ab initio data: From quasiharmonic to local anharmonic approximation. CALPHAD 2015, Loano, Italy (2015)
Opahle, I.; Madsen, G. K. H.; Dorigo, M.; Bera, C.; Glensk, A.; Drautz, R.: High-throughput density functional screening of thermoelectric materials. Evaluation ICAMS 2013, Bochum, Germany (2013)
Glensk, A.: Anharmonic contributions to ab initio computed thermodynamic material properties. Dissertation, University of Paderborn, Paderborn, Germany (2015)
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.
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.