Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Quantum vibronic effects on the electronic properties of solid and molecular carbon
 
research article

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

Kundu, Arpan
•
Govoni, Marco
•
Yang, Han
Show more
July 26, 2021
Physical Review Materials

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.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevMaterials.5.L070801
Web of Science ID

WOS:000679198600007

Author(s)
Kundu, Arpan
Govoni, Marco
Yang, Han
Ceriotti, Michele  
Gygi, Francois
Galli, Giulia
Date Issued

2021-07-26

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

5

Issue

7

Article Number

L070801

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

temperature-dependence

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
August 28, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/180995
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés