Materials Science and Chemistry

Principal Investigator: Alfred Kersch , Department of Applied Sciences and Mechatronics, Munich University of Applied Sciences (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr27su

Leveraging the computing power of HPC systems SuperMUC and SuperMUC-NG hosted at LRZ, researchers of the Munich University of Applied Sciences investigated the piezoelectric properties of ferroelectric hafnia and zirconia, which represent a novel material class based on the fluorite crystal structure. If properly doped, such thin films show large strain effects in field induced phase transitions. A large number of doped supercells were investigated with density functional theory to find the most appropriate dopants.