Importance of non-adiabatic effects on Kohn anomalies in 1D metals
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Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy on Kohn anomalies in one-dimensional metals by developing a model that analyzes how the adiabatic phonon frequency, electron effective mass, and electron-phonon coupling strength influence phonon mode renormalization. We introduce an electron-phonon coupling strength threshold for low-temperature system instability, providing experimentalists with a tool to predict them. Finally, we validate the predictions of our model against first-principles calculations on a 4 Å-diameter carbon nanotube. The dataset includes dft input files used to produce the ab-initio data and scripts to reproduce the plots present in the paper
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Journal reference (Paper where the figures produced by the dataset are discussed) E. Marazzi, S. Poncé, J.-C. Charlier, G.-M. Rignanese, Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals, Phys. Rev. Lett. 135, 256402 (2025), doi: 10.1103/x69r-8fw1