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An electro-optic modulator offers the function of modulating the propagation of light in a material with an electric field and enables a 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 semi-empirical 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, also called Pockels coefficients, of three paradigmatic ferroelectric oxides: BaTiO 3 , LiNbO 3 , and LiTaO 3 . We present their temperature-, frequency-, and strain-dependent electro-optic tensors calculated using our method. The predicted electro-optic constants agree with the experimental results, where available, and provide benchmarks for experimental verification.Free, publicly-accessible full text available April 28, 2023
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Estandía, Saúl ; Cao, Tengfei ; Mishra, Rohan ; Fina, Ignasi ; Sánchez, Florencio ; Gazquez, Jaume ( , Physical Review Materials)
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Ranga, Praneeth ; Cho, Sung Beom ; Mishra, Rohan ; Krishnamoorthy, Sriram ( , Applied Physics Express)