• Letter

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli
Phys. Rev. Materials 5, L070801 – Published 26 July 2021
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Abstract

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.

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  • Received 25 January 2021
  • Accepted 28 June 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.L070801

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Arpan Kundu1,*, Marco Govoni2,1, Han Yang3, Michele Ceriotti4, Francois Gygi5, and Giulia Galli1,2,3,†

  • 1Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA
  • 2Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, USA
  • 3Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA
  • 4Laboratory of Computational Science and Modeling, IMX, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland
  • 5Department of Computer Science, University of California Davis, Davis, California 95616, USA

  • *arpank@uchicago.edu; arpan.kundu@gmail.com
  • gagalli@uchicago.edu

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Issue

Vol. 5, Iss. 7 — July 2021

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