The structure and dielectrics of epitaxially strained BaRO3(R=Ti, Zr) thin films

Jinlong Tang; Jun Zhu; Jie Xiong; Wenfeng Qin; Yanrong Li

doi:10.1117/12.792149

11 March 2008 The structure and dielectrics of epitaxially strained BaRO₃(R=Ti, Zr) thin films

Jinlong Tang, Jun Zhu, Jie Xiong, Wenfeng Qin, Yanrong Li

Proceedings Volume 6984, Sixth International Conference on Thin Film Physics and Applications; 698402 (2008) https://doi.org/10.1117/12.792149
Event: Sixth International Conference on Thin Film Physics and Applications, 2007, Shanghai, China

Abstract

The structure and static dielectric permittivity of BaRO₃(R=Ti, Zr) thin films as a function of epitaxial strain are determined by using first-principle density functional theory calculation based on pseudopotentials and a plane-wave basis. It is found that BaTiO₃ thin films under compressive misfit strain can be grown more easily than those under tensile misfit strain, while thin films of BaZrO₃ can be grown more easily under tensile strain. The static dielectric permittivity of BaTiO₃ thin films under different misfit strain is obtained by calculating optical phonon frequencies and Born effective charges using density functional perturbation theory. The zero-temperature dielectric permittivity of ε₃₃ increases to the maximal value under compressive misfit strain, while the ε_11/22 reaches to its maximal value under tensile misfit strain. For BaZrO₃ thin films, the dielectric permittivity ε_r changes little. However, ε_r exhibits non-linear characteristics under tensile strain, which reaches to the maximal value under misfit strain of ~1%. This unsymmetrical dielectric behavior caused by strain is attributed to soften phonons in BaTiO₃ or BaZrO₃ thin films.

Citation Download Citation

Jinlong Tang, Jun Zhu, Jie Xiong, Wenfeng Qin, and Yanrong Li "The structure and dielectrics of epitaxially strained BaRO₃(R=Ti, Zr) thin films", Proc. SPIE 6984, Sixth International Conference on Thin Film Physics and Applications, 698402 (11 March 2008); https://doi.org/10.1117/12.792149

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