Research paperComputational DFTComputed RamanElectron-mediated anharmonicity and its role in the Raman spectrum of grapheneNina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco et al.arXiv·2025·10.1021/nl304169w·arXiv:2410.23791AbstractThe Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend, by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.Read more
Monolayer graphene as the simulated system for first-principles phonon and electron-phonon analysis of the G mode.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTComputed RamanElectron-mediated anharmonicity and its role in the Raman spectrum of grapheneNina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco et al.arXiv·2025·10.1021/nl304169w·arXiv:2410.23791AbstractThe Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend, by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.Read more
Monolayer graphene as the simulated system for first-principles phonon and electron-phonon analysis of the G mode.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTComputed RamanElectron-mediated anharmonicity and its role in the Raman spectrum of grapheneNina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco et al.arXiv·2025·10.1021/nl304169w·arXiv:2410.23791AbstractThe Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend, by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.Read more
Monolayer graphene as the simulated system for first-principles phonon and electron-phonon analysis of the G mode.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand
Research paperComputational DFTComputed RamanElectron-mediated anharmonicity and its role in the Raman spectrum of grapheneNina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista, Raffaello Bianco et al.arXiv·2025·10.1021/nl304169w·arXiv:2410.23791AbstractThe Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend, by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.Read more
Monolayer graphene as the simulated system for first-principles phonon and electron-phonon analysis of the G mode.1 characterization1 figureSimulated Supercell DftCStudied MaterialExpand