Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations

doi:10.1016/j.jmst.2014.09.003

J. Mater. Sci. Technol. ›› 2015, Vol. 31 ›› Issue (2): 205-209.DOI: 10.1016/j.jmst.2014.09.003

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Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations

Lei Deng¹, Shaobo Mi^{1, 2, 3}, Dong Chen¹, Yuanming Wang¹, Xiuliang Ma¹

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; 2 International Center for Dielectric Research (ICDR), Xi'an Jiaotong University, Xi'an 710049, China; 3 Institute of Solid State Research and Ernst Ruska Centre for Microscopy and Spectroscopy with Electrons, Forschungszentrum Jülich, Jülich D-52425, Germany

Received:2014-04-11 Online:2015-02-20 Published:2015-07-23
Contact: Corresponding author. Prof., Ph.D.; Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China. Tel.: +86 24 23971843; Fax: +86 24 23891320.E-mail address: sbmi@imr.ac.cn (S. Mi).
Supported by:
The work was supported by the Hundred Talents Project of Chinese Academy of Sciences, the National Basic Research Program of China (No. 2009CB623705) and the National Natural Science Foundation of China (Nos. 51471169 and 51390472).

Abstract

Abstract: The properties of BaO/MgO-type interface in the BaZrO₃/MgO(001) heterostructure are studied by aberration-corrected high-resolution transmission electron microscopy combined with first-principles calculations. Experimental evidence demonstrates that cation displacement and vacancies occur at the interface. Our first-principle calculations show that cation displacement results from the electrostatic potential effect at the interface, and cation vacancies could lower the interfacial work of separation and enhance the interfacial stability of BaO/MgO-type interface. The results highlight that the effect of interfacial defects should be taken into account in understanding the film growth kinetics and properties in oxide heteroepitaxy.

Key words: Thin films, Interface, Transmission electron microscopy, First-principles calculations

Lei Deng, Shaobo Mi, Dong Chen, Yuanming Wang, Xiuliang Ma. Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations[J]. J. Mater. Sci. Technol., 2015, 31(2): 205-209.

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Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations

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