Density Functional Theory Study of Complex Oxides Under Mechanical Stresses and Electric Fields

Metal oxides are currently the workhorse of several energy production and storage devices such as solid oxide fuel cells, batteries and solar cells, in addition to their usage in computer memories and catalysis. In all these applications metal oxides are exposed to mechanical stresses and/or electric fields. Optimal design and accurate assessment of the performance of these oxides require fundamental understanding of their response to mechanical stresses and electric fields. In particular, in this project we focus on studying the response of the electronic and ionic defects to the aforementioned external forces using density functional theory. Defects mediate transport and carry charge and as such they predominantly dictate the performance of the oxide. Specific oxides of interests are SrTiO3, Gd2O3 and CeO2. The schematic below summarizes the theme of this work.

Schematic 1: An ionic defect at the interface between two metal oxides. The whole system is exposed to external electric field and mechanical stress.

The project team:
PI: Prof. Krystyn J. Van Vliet
Dr. Mostafa Youssef
Ms. Jessica Swallow
Mr. Youngbin Lee

Department of Energy (DOE)
National Science Foundation (NSF)