[Phonopy-users] Raman tensor calculation with electron-phonon coupling
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From: Hong T. <tan...@gm...> - 2024-09-05 18:01:54
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Dear Phonopy experts, I know that if I use Quantum ESPRESSO, I can get phonon modes (or forces ) and the electron-phonon coupling constants, separately. Then I use Phonopy to calculate phonon dispersion (or band) and I can also get the eigenvectors of each phonon mode in the band.yaml file. My question is : can the phonon dispersion (or band) calculated by Phonopy include the electron-phonon coupling effect? If so, how to do it? Then , next, if I use Phonopy-Spectroscopy code to calculate the Raman tensors, can I include the electron-phonon coupling (or interaction) effect in the calculated Raman tensors? I appreciate your help very much! Best, Hong Tang Tulane University |