| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First-Principles Study of Properties of Strained PbTiO$_{3}$/KTaO$_{3}$ Superlattice |
| Zhen-Ye Zhu**, Si-Qi Wang, Yan-Ming Fu |
Department of Materials Science and Engineering, Harbin Institute of Technology Shenzhen Graduate School, Shenzhen 518055
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| Cite this article: |
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Zhen-Ye Zhu, Si-Qi Wang, Yan-Ming Fu 2016 Chin. Phys. Lett. 33 026302 |
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Abstract The impacts of strain and polar discontinuities on the performance of superlattices have attracted widespread attention. Using first-principles calculation, we study the polarization and piezoelectricity of PbTiO$_{3}$/KTaO$_{3}$ (PTO/KTO) superlattices with strain and polar discontinuities. The strain caused by lattice mismatch between the superlattice and the substrate induces lattice distortion, the displacement of each atom and dynamical charge transfer between the Ti atom or Ta atom and the O atoms in the PTO/KTO superlattice. With more compressive or less tensile strain, the polarization value increases linearly, piezoelectric tensor $e_{31}$ ($e_{32}$) increases while $e_{33}$ and $e_{25}$ ($e_{16}$) increase negatively. Polarity discontinuity caused by the interfacial charge will produce large irreversible polarization. Proved by ${\it \Gamma}$-point phonons of PTO/KTO superlattices of different strain values, the polar discontinuity and the piezoelectric properties are just weakly dependent on temperature as found in PTO/KTO superlattices.
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Received: 01 September 2015
Published: 26 February 2016
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| PACS: |
63.20.dk
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(First-principles theory)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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77.65.-j
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(Piezoelectricity and electromechanical effects)
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