QR$^2$-code: An open-source program for double resonance Raman spectra
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866912376639455232 |
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| author | Huang, Jianqi Liu, Renhui Zhang, Ye Hung, Nguyen Tuan Guo, Huaihong Saito, Riichiro Yang, Teng |
| author_facet | Huang, Jianqi Liu, Renhui Zhang, Ye Hung, Nguyen Tuan Guo, Huaihong Saito, Riichiro Yang, Teng |
| contents | We present an open-source program, QR$^2$-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR$^2$-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 QR$^2$-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR$^2$-code with that by QERaman code. In QR$^2$-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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_10041 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | QR$^2$-code: An open-source program for double resonance Raman spectra Huang, Jianqi Liu, Renhui Zhang, Ye Hung, Nguyen Tuan Guo, Huaihong Saito, Riichiro Yang, Teng Materials Science Optics We present an open-source program, QR$^2$-code, that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR$^2$-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 QR$^2$-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR$^2$-code with that by QERaman code. In QR$^2$-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. |
| title | QR$^2$-code: An open-source program for double resonance Raman spectra |
| topic | Materials Science Optics |
| url | https://arxiv.org/abs/2505.10041 |