Computer Simulation of Energy Conversion Phenomena in Complex Oxide Materials Scholarship

The major goal of this overarching project is to develop a comprehensive first-principles simulation approach for tailoring and assessing the potential of multiferroic oxide-based layered materials (i.e., thin films and superlattices) in energy conversion applications (i.e., photovoltaic, multicaloric, and thermoelectric). This work will involve the use of state-of-art computational methods based on density functional theory which allow to constrain the value of the relevant macroscopic electrical and magnetic variables (e.g., electrical polarization, electric displacement and magnetization) in the simulations, and the calculation of solid-state free energies.

Eligibility

Applicants must have completed (or be due to complete) a Master in a Science or Engineering degree. This is a purely computational project (no experimental work at all), so that must have some background in (or a strong will to learn) computer simulation techniques.