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Abstract
Initial epitaxial growth of (Ba, Sr)TiO3 (BST) thin film on (001) SrTiO3 (STO) substrate is investigated by first-principles calculations. Binding energy, density of state and bond populations are calculated for (AO) (A=Ba or Sr), (TiO) and (ATiO3) unit-cell layers deposition on (001) STO substrate based on layer-by-layer growth mode including SrO-terminated and TiO2-terminated surfaces. Three possible interfaces including Normal stacking interface, Ruddlesden–Popper-type interface and Magnéli-type interface are considered. It is found that BST thin film can epitaxially grow on (001) STO substrate with a two-layers growth mode. This work is crucial in theoretical understanding the epitaxial growth mechanism and preparing epitaxial thin films for perovskite ferroelectrics.
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