Anharmonic Raman spectra in high-pressure ice from ab initio simulations

Phys Rev Lett. 2002 Apr 29;88(17):176401. doi: 10.1103/PhysRevLett.88.176401. Epub 2002 Apr 16.

Abstract

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.