Static Dielectric Permittivity of Ice from First Principles

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.


Published in:
Physical Review Letters, 113, 24
Year:
2014
Publisher:
College Pk, Amer Physical Soc
ISSN:
0031-9007
Laboratories:




 Record created 2015-02-20, last modified 2018-03-17


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)