Titlebook: High Performance Computing in Science and Engineering ´15; Transactions of the Wolfgang E. Nagel,Dietmar H. Kröner,Michael M. Res Conferen

COMMA

conference

Ab-Initio Calculations of the Vibrational Properties and Dynamical Processes in Semiconductor Nanostd the shells of InAs-InP and CdSe-CdS core-shell nanoclusters, which contributes a large blue-shift of the vibrational frequencies. These results lead to a different interpretation of the frequency shifts of recent Raman experiments.

NAG

Large-Scale Modeling of Defects in Advanced Oxides: Oxygen Vacancies in BaZrO3 Crystalsory (HF-DFT). It is shown that phonons contribute significantly to the formation energy of the charged oxygen vacancy at high temperatures (. 1 eV at 1000 K), due to the large lattice distortion brought by this defect and thus their neglect would lead to a considerable error.