Norma Rivano^1*, Nicola Marzari^1,2*, Thibault Sohier^3*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

3 Laboratoire Charles Coulomb (L2C), Université de Montpellier, CNRS, Montpellier, France

* Corresponding authors emails: norma.rivano@epfl.ch, nicola.marzari@epfl.ch, thibault.sohier@umontpellier.fr

DOI10.24435/materialscloud:46-wj [version v1]

Publication date: Sep 27, 2023

How to cite this record

Norma Rivano, Nicola Marzari, Thibault Sohier, Infrared-active phonons in one-dimensional materials and their spectroscopic signatures, Materials Cloud Archive 2023.148 (2023), https://doi.org/10.24435/materialscloud:46-wj

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.

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Keywords

phonons one-dimensional materials Raman ab initio density-functional theory MARVEL