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

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Peer-reviewed

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Authors

Engel, EA 
Li, Yuting 
Needs, Richard James 

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 func- tions 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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Journal Title

Physical Review B - Condensed Matter and Materials Physics

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Publisher

APS

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Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
EPSRC (1208472)