Published December 5, 2025 | Version v1
Dataset Open

Importance of non-adiabatic effects on Kohn anomalies in 1D metals

  • 1. ROR icon UCLouvain
  • 2. WEL Research Institute, Avenue Pasteur, 6, 1300 Wavre, Belgium
  • 3. ROR icon Northwestern Polytechnical University

* Contact person

Description

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

Files

File preview

All files

Files (25.8 MiB)

Name Size
md5:c85fa7a8af0ffa84597e7fe76e1749b5
4.9 KiB Preview Download
md5:4c1760d1aaf80add6900cd65233ca571
210.1 KiB Preview Download
md5:b17a42c46d5a7856356d71eab691875c
25.6 MiB Preview Download
md5:1c6dbfd0eb10564470d215e3eca226fe
1.2 KiB Preview Download

References

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