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PreprintarXiv licencearXiv

A first-principles approach for predicting infrared optical properties of solids

  • Sreerag Sundaram
  • Ziqi Guo
  • Dudong Feng
  • Karthik Sasihithlu
  • Xiulin Ruan
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Abstract

We present a simplified formalism for predicting infrared optical constants from first-principles calculations. Addressing limitations of the widely used four-parameter semi-quantum Lorentz model, the proposed approach bridges the gap between the harmonic three-parameter model and full self-energy-based methods. By incorporating essential anharmonic effects including four-phonon scattering and phonon renormalisation, 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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Cite

BibTeXRIS
BibTeX
@misc{sundaram2026firstprinciples,
  title = {{A first-principles approach for predicting infrared optical properties of solids}},
  author = {Sreerag Sundaram and Ziqi Guo and Dudong Feng and Karthik Sasihithlu and Xiulin Ruan},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2606.13143},
  eprint = {2606.13143},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.13143},
}
RIS
TY  - UNPB
TI  - A first-principles approach for predicting infrared optical properties of solids
AU  - Sreerag Sundaram
AU  - Ziqi Guo
AU  - Dudong Feng
AU  - Karthik Sasihithlu
AU  - Xiulin Ruan
PY  - 2026
DA  - 2026/10/29
PB  - arXiv
DO  - 10.48550/arxiv.2606.13143
UR  - https://arxiv.org/abs/2606.13143
AB  - We present a simplified formalism for predicting infrared optical constants from first-principles calculations. Addressing limitations of the widely used four-parameter semi-quantum Lorentz model, the proposed approach bridges the gap between the harmonic three-parameter model and full self-energy-based methods. By incorporating essential anharmonic effects including four-phonon scattering and phonon renormalisation, the model provides an efficient and accurate alternative while maintaining low computational cost. The frequency-dependent refractive indices of MgO and rutile TiO_2 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.
ER  -