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    First-principles prediction of infrared optical properties of insulators using a resonant photon-phonon interaction model

    Sreerag Sundaram1,2, Ziqi Guo2, Dudong Feng2, Karthik Sasihithlu1,*, and Xiulin Ruan2,†

    • *Contact author: ksasihithlu@ese.iitb.ac.in
    • †Contact author: ruan@purdue.edu

    Phys. Rev. B 114, 204315 – Published 28 October, 2026

    DOI: https://doi.org/10.1103/4b8p-gysh

    Abstract

    We present a simplified formalism for predicting infrared optical constants from first-principles calculations by considering resonant interaction between infrared photons and the crystal lattice. Addressing limitations of the widely used four-parameter semiquantum Lorentz model, the proposed approach bridges the gap between the harmonic three-parameter model and the rigorous many-body Green's-function-based approaches. By incorporating essential anharmonic effects including four-phonon scattering and phonon renormalization, the model provides an efficient and accurate alternative while maintaining low computational cost. The frequency-dependent refractive indices of MgO and rutile TiO2 are computed and compared with experimental data, demonstrating good quantitative agreement. The framework offers a practical approach for predicting optical properties of materials across a wide range of materials.

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