Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory

Lu-Kun Feng; Ai-Wei Zhang; Guo-Hua Huang; Cai-Zhen Zhu; Ming-Liang Wang; Jian Xu

doi:10.1007/s10118-025-3353-3

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Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory

RESEARCH ARTICLE | Updated：2025-07-26

- Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory
- Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory
- 高分子科学（英文） 2025年43卷第8期页码：1468-1482
- Affiliations：
  
  College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen 518055, China
- Author bio：
  
  czzhu@szu.edu.cn (C.Z.Z.)
  wangml@szu.edu.cn (M.L.W.)
- Funds：
  
  This work was financially supported by the Shenzhen Science and Technology Project (Nos. JCYJ20210324095210028, JSGGZD20220822095201003) and the National Natural Science Foundation of China (U21A2087).
- DOI：10.1007/s10118-025-3353-3
  中图分类号：
- 收稿日期：2025-02-13，
  
  修回日期：2025-03-24，
  
  录用日期：2025-04-08，
  
  网络出版日期：2025-06-04，
  
  纸质出版日期：2025-08-01
- Accepted：
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Feng, L. K.; Zhang, A. W.; Huang, G. H.; Zhu, C. Z.; Wang, M. L.; Xu, J. Efficient prediction of refractive index and abbe number in polymers using density functional theory. Chinese J. Polym. Sci. 2025, 43, 1468–1482

Lu-Kun Feng, Ai-Wei Zhang, Guo-Hua Huang, et al. Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory[J]. Chinese journal of polymer science, 2025, 43(8): 1468-1482.
Feng, L. K.; Zhang, A. W.; Huang, G. H.; Zhu, C. Z.; Wang, M. L.; Xu, J. Efficient prediction of refractive index and abbe number in polymers using density functional theory. Chinese J. Polym. Sci. 2025, 43, 1468–1482 DOI： 10.1007/s10118-025-3353-3.

Lu-Kun Feng, Ai-Wei Zhang, Guo-Hua Huang, et al. Efficient Prediction of Refractive Index and Abbe Number in Polymers Using Density Functional Theory[J]. Chinese journal of polymer science, 2025, 43(8): 1468-1482. DOI： 10.1007/s10118-025-3353-3.

摘要

English Summary: This study employs coupled perturbed Density Functional Theory (DFT) to efficiently predict polymer refractive indices (RI) and Abbe numbers. By calculating frequency-dependent polarizability and molecular volume

and applying linear corrections based on polymer classes

the method achieves high correlation with experimental data.

Abstract

Polymer optical materials are becoming increasingly important in modern technologies owing to their unique properties. This study applies coupled perturbed density functional theory (DFT) to predict the refractive index (RI) and Abbe number of polymers. Using the Lorentz-Lorenz equation

the frequency-dependent polarizability and molecular volume were calculated to estimate RI. Wavelength-dependent RI values were used to derive the Abbe numbers. Our results show a strong correlation with experimental data

with Pearson coefficients of 0.912 for RI and 0.968 for Abbe number

enabling the introduction of linear correction functions to minimize discrepancies between theoretical predictions and experimental results. By categorizing polymers into classes such as poly(methyl methacrylate) (PMMA)-

polyethylene (PE)-

polycarbonate (PC)-

polyimide (PI)-

and polyurethane (PU)-based materials

this method enables precise predictions and reduces discrepancies using linear correction functions. This efficient and direct computational framework avoids the complexity of traditional models and offers a practical tool for the design and optimization of advanced optical materials.

关键词

Keywords

references

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