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research article

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Rivano, Norma  
•
Marzari, Nicola  
•
Sohier, Thibault
October 18, 2023
Npj Computational Materials

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 x(2) log(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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Type
research article
DOI
10.1038/s41524-023-01140-2
Web of Science ID

WOS:001086864100002

Author(s)
Rivano, Norma  
Marzari, Nicola  
Sohier, Thibault
Date Issued

2023-10-18

Publisher

Nature Portfolio

Published in
Npj Computational Materials
Volume

9

Issue

1

Start page

194

Subjects

Physical Sciences

•

Technology

•

Nonlinear-Optical Properties

•

Boron-Nitride

•

Raman-Scattering

•

Force-Constants

•

Modes

•

Polymers

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

Swiss National Science Foundation (SNSF)

National Centre of Competence in Research MARVEL

182892

Swiss National Supercomputing Centre CSCS

mr24

Available on Infoscience
February 16, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/203904
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