Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Magnetic contributions to the Thermodynamics of iron and Cementite. 448. WE-Heraeus-Seminar "Excitement in magnetism", Ringberg Castle, Tegernsee, Germany (2009)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The free energy of iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. International Workshop on Multiscale Materials Modelling (IWoM3), Berlin, Germany (2009)
Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Importance of magnetism for the thermal expansion of transition metals: An ab initio study. Spring meeting of the German Physical Society (DPG), Berlin, Germany (2008)
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.