title: Static dielectric permittivity of ice from first principles.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA.
authors.forename: Nicéphore
authors.initials: N
authors.lastname: Bonnet
authors.affiliation: Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
authors.forename: Nicola
authors.initials: N
authors.lastname: Marzari