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APS » Journals » Phys. Rev. Lett. » Volume 88 » Issue 17
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Phys. Rev. Lett. 88, 176401 (2002) [4 pages]

Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations

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Anna Putrino*
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

Michele Parrinello
CSCS Swiss Center for Scientific Computing, Via Cantonale, CH-6928 Manno, Switzerland
and Physical Chemistry ETH Hönggerberg HCI, CH-8093 Zurich, Switzerland

Received 30 November 2001; published 16 April 2002

We calculate from ab initio molecular dynamics the Raman scattering of high-pressure ice. To this effect we apply a new method based on the Berry phase theory of polarization. Our results are in agreement with recent and difficult experiments and are compatible with a picture in which ice VII is a proton-disordered system and in ice X the hydrogen bond is symmetric.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.176401
DOI:
10.1103/PhysRevLett.88.176401
PACS:
71.15.Pd, 62.50.+p, 78.30.-j

*Present address: Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

 
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