ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Domain walls and defects in multifunctional ferroelectrics: An ab initio based study

Date: 13.07.2017
Time: 2:00 p.m.
Place: IC 02/718

Anna Grünebohm, Department of Theoretical Physics, University Duisburg-Essen, Duisburg, Germany

In ferroelectric oxides ferroic and structural degrees of freedom are strongly coupled to each other and to external stimuli such as an external electric field, stress, or temperature. The resulting piezoelectric, pyroelectric, and electrocaloric responses are promising for energy harvesting and novel cooling applications.

However, the largest responses are found in the vicinity of the phase transitions typically far above room temperature. In this talk I report on different ways to optimize the responses by means of ab initio based molecular dynamics simulations. In particular, I will discuss the impact of epitaxial strain, different domain configurations, and defects.

Supporting information:

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