Title: A Second-Principles Method for the Calculation of Electro-Optic Coefficients of Ferroelectric Oxide Thin Films
Abstract:An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonic...An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonics-based communication. The search for materials with large electro-optic coefficients and low optical loss is critical to increase the efficiency and minimize the size of electro-optic devices. We present a second-principles method to compute the electro-optic coefficients of ferroelectric materials by combining first-principles density-functional theory calculations with Landau-Devonshire phenomenological modeling. We apply the method to study the electro-optic constants (or Pockels coefficients) of three paradigmatic ferroelectric oxides: BaTiO3, LiNbO3, and LiTaO3. We also present the temperature-dependent and strain-dependent electro-optic tensors of these oxides calculated using our method. The predicted electro-optic constants agree with the experimental results, where available, and provide benchmarks for experimental verification.Read More
Publication Year: 2021
Publication Date: 2021-06-06
Language: en
Type: preprint
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