2025/05/15 by Huang, Jianqi, Liu, Renhui, Zhang, Ye +4 · 1 citation
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Optics (physics.optics)
paper · doi:10.48550/arxiv.2505.10041
We present an open-source program, QR2-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR2-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-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR2-code with that by QERaman code. In QR2-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.