|First-principles investigation of epitaxial perovskites
Laboratory for Surface Modification
|Oswaldo Dieguez, Department of Physics, Rutgers University
12noon, Chemistry 260
I will present a theoretical first-principles method for investigating the properties of eight perovskites in epitaxial film form. These materials are BaTiO3, SrTiO3, CaTiO3, KNbO3,
NaNbO3, PbTiO3, PbZrO3, and BaZrO3. For each film, we analyzed what is its most stable phase for different values of the misfit strain that the substrate imposes on it. To help understand the results, we also introduced an external stress on each film and computed the phase diagram that results.