摘要：Cation intermixing at the n -type polar LaGaO3/SrTiO3 (001) interface is investigated by first principles calculations. Ti⇔Ga, Sr⇔La, and SrTi⇔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 3 dxy orbitals under cation intermixing is found, reflecting a complete suppression of the two-dimensional electron gas present at the clean interface.
