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

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{
  "revision": 6, 
  "id": "1916", 
  "created": "2023-09-23T23:21:17.691759+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:46-wj", 
    "status": "published", 
    "title": "Infrared-active phonons in one-dimensional materials and their spectroscopic signatures", 
    "mcid": "2023.148", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "This repository contains input files, output files and scripts for reproducing the results of the article of the same name.", 
        "key": "materialscloud_data_Rivano.zip", 
        "size": 30776903, 
        "checksum": "md5:f3ee3048a131eb831eecee865d51e705"
      }
    ], 
    "owner": 1138, 
    "_oai": {
      "id": "oai:materialscloud.org:1916"
    }, 
    "keywords": [
      "phonons", 
      "one-dimensional materials", 
      "Raman", 
      "ab initio", 
      "density-functional theory", 
      "MARVEL"
    ], 
    "conceptrecid": "1915", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41524-023-01140-2", 
        "url": "https://doi.org/10.1038/s41524-023-01140-2", 
        "comment": "Paper where the data is discussed.", 
        "citation": "Rivano, N., Marzari, N. & Sohier, T. Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj Comput Mater 9, 194 (2023)."
      }
    ], 
    "publication_date": "Sep 27, 2023, 09:50:21", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1916", 
    "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 x\u00b2log(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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "norma.rivano@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Rivano", 
        "givennames": "Norma"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "email": "thibault.sohier@umontpellier.fr", 
        "affiliations": [
          "Laboratoire Charles Coulomb (L2C), Universit\u00e9 de Montpellier, CNRS, Montpellier, France"
        ], 
        "familyname": "Sohier", 
        "givennames": "Thibault"
      }
    ], 
    "edited_by": 1138
  }, 
  "updated": "2024-05-02T08:46:46.649218+00:00"
}