Abstract:Epitaxial SrTiO 3 (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si(001) substrate with 1/2 monolayer (ML) Sr coverage and a (1 × 2) reconstructed Si surface with rows of Si dimers, the final STO/Sr/Si stack exhibits a 1 ML Sr buffer layer and a (1 × 1) Si interface without a dimer. Using first-principles density functional theory calculations, we investigate how the interface evolves from 1/2 to 1 ML Sr … Show more
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