Abstract
Cation intermixing at the n-type polar LaGaO3/SrTiO3 ( 001) interface is investigated by first principles calculations. Ti double left right arrow Ga, Sr double left right arrow La, and SrTi double left right arrow LaGa intermixing are studied in comparison to each other, with a focus on the interface stability. We demonstrate in which cases intermixing is energetically favorable as compared to a clean interface. A depopulation of the Ti 3d(xy) orbitals under cation intermixing is found, reflecting a complete suppression of the two-dimensional electron gas present at the clean interface.