Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

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Title: Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
Author(s): Murray, ED
Galli, G
Item Type: Journal Article
Abstract: We present a first principles theoretical framework that accurately accounts for several properties of ice, over a wide pressure range. In particular, we show that, by using a recently developed nonlocal van der Waals functional and by taking into account hydrogen zero point motion, one can properly describe the zero temperature equation of state, the vibrational spectra, and the dielectric properties of ice at low pressure and of ice VIII, a stable phase between 2 and 60 GPa. While semilocal density functionals yield a transition pressure from ice XI to VIII that is overestimated by almost an order of magnitude, we find good agreement with experiments when dispersion forces are taken into account. Zero point energy contributions do not alter the computed transition pressure, but they affect structural properties, including equilibrium volumes and bulk moduli.
Publication Date: 5-Mar-2012
Date of Acceptance: 5-Mar-2012
URI: http://hdl.handle.net/10044/1/40697
DOI: http://dx.doi.org/10.1103/PhysRevLett.108.105502
ISSN: 1079-7114
Publisher: American Physical Society
Journal / Book Title: Physical Review Letters
Volume: 108
Issue: 10
Copyright Statement: © 2012 American Physical Society
Keywords: Science & Technology
Physical Sciences
Physics, Multidisciplinary
Physics
PHYSICS, MULTIDISCIPLINARY
X-RAY-DIFFRACTION
EQUATION-OF-STATE
DIELECTRIC PROPERTIES
IH
TEMPERATURE
CONSTANTS
SPECTRA
PERMITTIVITY
SPECTROSCOPY
WATER
General Physics
02 Physical Sciences
Publication Status: Published
Article Number: 105502
Appears in Collections:Condensed Matter Theory
Physics
Faculty of Natural Sciences



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