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The crucial role of interface engineering in controlling functionality has been well documented in the (001)-orientated perovskite oxide heterostructures; however, limited attention has been given to other epitaxial orientations. In this study, the (La,Sr)MnO3 heterostructure is selected to present the epitaxial-orientation-dependent interface engineering strategies based on magnetoelectric coupling and oxygen octahedral coupling. When capped by a ferroelectric PbTiO3 layer for interlayer magnetoelectric coupling, the (001) (La,Sr)MnO3 layer exhibits the most significant magnetic modulations compared to (110) and (111) counterparts. This can be attributed to the PbTiO3's out-of-plane polarization that depends on the epitaxial orientations. Also, if considering the interfacial oxygen octahedral structure in terms of epitaxial orientations, the buffer (or cap) layer hosts the most part of interfacial oxygen octahedra and, thus, plays a dominant role in controlling oxygen octahedral coupling of (001)-orientated [or (110)-orientated] perovskite heterostructures. This is consistent with our observations that for the (001) [or (110)] (La,Sr)MnO3 heterostructures, the DyScO3 buffer layer offers the more (or less) effective magnetic modulations compared to the cap one. These findings underscore the orientation-dependent nature of interface engineering in manganite heterostructures as well as in other perovskite heterostructures for tailoring functionalities. [ABSTRACT FROM AUTHOR]

Recently, two-dimensional (2D) piezoelectric materials are widely studied, and the vertical piezoelectric properties of 2D materials are highly required to be known in the related theory research works and experiments, so it becomes very important to explore the intrinsic mechanism of piezoelectricity in the 2D materials. Herein, we systematically study the piezoelectricity of Janus C3HFX (X = Si and Ge) monolayers with semiconductor property, which are carbon-based 2D materials, using the first-principles calculation. The remarkable enhancements on the absolute values of the vertical piezoelectric coefficient of C3HFSi-1 (e33 = 11.27 × 10−10 C/m) and C3HFGe-4 (e33 = −12.78 × 10−10 C/m) are larger than that of C4HF (e33 = −2.28 × 10−10 C/m) by 5 and 6 times, respectively. It indicates that the atom replacement at appropriate positions in the multiatomic monolayer can significantly enhance the vertical piezoelectric properties based on the appropriate distribution of polarization charge. We define the concepts, the Born effective charges center (BECs-center) and the BECs-dipole-moment in this work, to explain these large vertical piezoelectric coefficients' variation. The larger BECs-dipole-moment will enhance the vertical piezoelectricity for these C3HFX monolayers than that of the C4HF monolayer. These concepts defined in this work will deepen the understanding of the internal physical mechanism about the piezoelectricity. [ABSTRACT FROM AUTHOR]