Publication date: Sep 27, 2023
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually breaks down in two-dimensional materials. Here, we develop the theory for one-dimensional (1D) systems -nanowires, nanotubes, and atomic and polymeric chains. Combining an analytical model with the implementation of density-functional perturbation theory in 1D boundary conditions, we show that the dielectric splitting in the dispersion relations collapses as x²log(x) at the zone center. The dielectric properties and the radius of the 1D materials are linked by the present work to these red shifts, opening infrared and Raman characterization avenues.
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materialscloud_data_Rivano.zip
MD5md5:f3ee3048a131eb831eecee865d51e705
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29.4 MiB | This repository contains input files, output files and scripts for reproducing the results of the article of the same name. |
2023.148 (version v1) [This version] | Sep 27, 2023 | DOI10.24435/materialscloud:46-wj |