• Open Access

First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice

Edgar A. Engel, Yuting Li, and Richard J. Needs
Phys. Rev. B 97, 054312 – Published 23 February 2018
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Abstract

Three-dimensionally resolved proton momentum distributions and end-to-end distributions have been calculated for hexagonal and cubic water ice. First-principles quantum nuclear wave functions have been used to investigate the impact of vibrational anisotropy, anharmonicity, proton and stacking disorder, temperature, and pressure on these distributions. Moreover, the effects of vibrations on the electronic density in hexagonal ice are shown to lead to a 5% vibrational correction with respect to the static-lattice optical permittivity, and proton disorder is found to be crucial in explaining its experimentally observed temperature dependence.

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  • Received 28 July 2017

DOI:https://doi.org/10.1103/PhysRevB.97.054312

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Edgar A. Engel, Yuting Li, and Richard J. Needs

  • TCM Group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, England, United Kingdom

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Issue

Vol. 97, Iss. 5 — 1 February 2018

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