English

QR$^2$-code: An open-source program for double resonance Raman spectra

Materials Science 2025-05-16 v1 Optics

Abstract

We present an open-source program, QR2^2-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR2^2-code can calculate not only two-phonon DRR spectra but also single-resonance Raman spectra and defect-induced DRR spectra. For defect-induced DDR spectra, we simply assume that the electron-defect matrix element of elastic scattering is a constant. Hands-on tutorials for graphene are given to show how to run QR2^2-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR2^2-code with that by QERaman code. In QR2^2-code, the energy dispersions of electron and phonon are taken from Quantum ESPRESSO (QE) code, and the electron-phonon matrix element is obtained from the electron-phonon Wannier (EPW) code. All codes, examples, and scripts are available on the GitHub repository.

Cite

@article{arxiv.2505.10041,
  title  = {QR$^2$-code: An open-source program for double resonance Raman spectra},
  author = {Jianqi Huang and Renhui Liu and Ye Zhang and Nguyen Tuan Hung and Huaihong Guo and Riichiro Saito and Teng Yang},
  journal= {arXiv preprint arXiv:2505.10041},
  year   = {2025}
}

Comments

13 pages, 5 figures, 2 tables

R2 v1 2026-06-28T23:34:04.575Z