Anharmonic Raman spectra in high-pressure ice from ab initio simulations -: art. no. 176401

被引：127
|
作者：
Putrino, A
Parrinello, M
机构：
[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
[2] CSCS Swiss Ctr Sci Comp, CH-6928 Manno, Switzerland
[3] ETH Honggerberg HCI, CH-8093 Zurich, Switzerland
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 17期
关键词：
D O I：
10.1103/PhysRevLett.88.176401
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：1764011 / 1764014
页数：4
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