# Electro-optic properties from ab initio calculations in two-dimensional materials

**Authors:** Zhijun Jiang, Hongjun Xiang, Laurent Bellaiche, Charles Paillard  
**arXiv:** [2403.17987](https://arxiv.org/abs/2403.17987)  
**Date:** 2024-03-25  
**Summary page:** https://www.summarizepaper.com/en/paper/2403.17987v1/

## Key points

- Study focuses on calculating electro-optic (EO) properties in 2D materials using ab initio methods
- Importance of Density Functional Perturbation Theory (DFPT) for accurate determination of EO effects in 3D materials
- Challenge: Potential deviations between predicted and actual EO coefficients in 2D materials without proper rescaling
- Introduction of rescaling relationships to recover true EO properties in 2D materials
- Aim to enhance accuracy and reliability of EO property predictions through rescaling techniques
- Contribution to improving computational modeling and understanding of EO effects in 2D materials

## Summary

The study by Zhijun Jiang, Hongjun Xiang, Laurent Bellaiche, and Charles Paillard delves into the calculation of electro-optic (EO) properties in two-dimensional (2D) materials using ab initio methods. The researchers highlight the significance of Density Functional Perturbation Theory (DFPT) in enabling the accurate determination of EO effects in bulk three-dimensional (3D) materials. One key challenge identified in this work is the potential for significant deviations between predicted EO coefficients from these calculations and the actual EO properties of 2D materials if proper rescaling is not applied. To address this issue, the authors introduce rescaling relationships that allow for the recovery of the true EO properties of 2D materials. By discussing and implementing these rescaling techniques, the study aims to enhance the accuracy and reliability of EO property predictions in 2D materials obtained through ab initio calculations. Overall, this research contributes valuable insights into improving the computational modeling and understanding of EO effects in 2D materials, offering a more refined approach to accurately predict and characterize their optical behavior under low-frequency electric fields.