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. Static Dielectric Permittivity of Ice from First Principles
 
research article

Static Dielectric Permittivity of Ice from First Principles

Bonnet, Nicephore
•
Marzari, Nicola  
2014
Physical Review Letters

The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and Berry phase calculations, and the fluctuations of the polarization are sampled by Monte Carlo runs using first-principles model Hamiltonians for different proton configurations. Common approximations in the exchange-correlation functionals overestimate the dielectric permittivity and enhance ferroelectric configurations and the Kirkwood factor, whereas dielectric saturation effects compare well with experiment.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevLett.113.245501
Web of Science ID

WOS:000346387700012

Author(s)
Bonnet, Nicephore
Marzari, Nicola  
Date Issued

2014

Publisher

Amer Physical Soc

Published in
Physical Review Letters
Volume

113

Issue

24

Article Number

245501

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
February 20, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/111432
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