Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface.

Ricca, Chiara; Skoropata, Elizabeth; Rossell, Marta D; Erni, Rolf; Staub, Urs; Aschauer, Ulrich (2023). Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface. ACS applied materials & interfaces, 15(46), pp. 53678-53687. American Chemical Society 10.1021/acsami.3c10958

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Recently, a highly ordered Moiré dislocation lattice was identified at the interface between a SrTiO3 (STO) thin film and the (LaAlO3)0.3(Sr2TaAlO6)0.7 (LSAT) substrate. A fundamental understanding of the local ionic and electronic structures around the dislocation cores is crucial to further engineer the properties of these complex multifunctional heterostructures. Here, we combine experimental characterization via analytical scanning transmission electron microscopy with results of molecular dynamics and density functional theory calculations to gain insights into the structure and defect chemistry of these dislocation arrays. Our results show that these dislocations lead to undercoordinated Ta/Al cations at the dislocation core, where oxygen vacancies can easily be formed, further facilitated by the presence of cation vacancies. The reduced Ti3+ observed experimentally at the dislocations by electron energy-loss spectroscopy is a consequence of both the structure of the dislocation itself and of the electron doping due to oxygen vacancy formation. Finally, the experimentally observed Ti diffusion into the LSAT around the dislocation core occurs only together with cation vacancy formation in the LSAT or Ta diffusion into STO.

Item Type:

Journal Article (Original Article)


08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)

UniBE Contributor:

Ricca, Chiara, Aschauer, Ulrich Johannes


500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry




American Chemical Society




Pubmed Import

Date Deposited:

13 Nov 2023 14:26

Last Modified:

23 Nov 2023 00:16

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PubMed ID:


Uncontrolled Keywords:

Moiré lattice X-ray diffraction chemical composition density functional theory electron microscopy interfacial dislocations molecular dynamics oxide interface




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