<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Rivano, Norma</dc:creator> <dc:creator>Marzari, Nicola</dc:creator> <dc:creator>Sohier, Thibault</dc:creator> <dc:date>2023-09-27</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.148</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:46-wj</dc:identifier> <dc:identifier>mcid:2023.148</dc:identifier> <dc:identifier>oai:materialscloud.org:1916</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>phonons</dc:subject> <dc:subject>one-dimensional materials</dc:subject> <dc:subject>Raman</dc:subject> <dc:subject>ab initio</dc:subject> <dc:subject>density-functional theory</dc:subject> <dc:subject>MARVEL</dc:subject> <dc:title>Infrared-active phonons in one-dimensional materials and their spectroscopic signatures</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>