First principle investigation of ZrO$_2$-CeO$_2$ heterojunction properties

Here we present a computational Density Functional Theory approach to analyze the structural and electronic properties of the (100) and (111) ZrO$_2$-CeO$_2$ interface. Optimization of the lattice geometry for the separate ZrO$_2$ and CeO$_2$ bulks as well as the interface is carried out and the structural morphology is analyzed. The energy formation of the oxygen vacancies are analyzed at different values of lattice parameter, in order to verify its dependency on the strain. Activation energy of the oxygen migration are also calculated in the bulk as well as at the interfaces level. The effect of the doping on the lattice geometry is analyzed for the (111) and (100) interfaces in order to verify its influence on the morphologic disorder.