Infrared activity of vibrational modes in compressed molecular hydrogen: A first-principles study using the geometric phase approach

Kazutaka Nagao, Hitose Nagara

研究成果: Article査読

1 被引用数 (Scopus)

抄録

The infrared (IR) activities of vibrational modes in molecular solid hydrogen at megabar pressures have been studied by performing a first-principles calculation of the polarizations using the geometric phase approach. We have studied the Cmc21 and the Pca21 structures as candidate structures for phase III (H-A or D-A). In the Cmc21 case, the high-frequency vibron gives higher IR intensity than the low-frequency vibron, which agrees with the experimental results although the effective charge of the high-frequency vibron is much larger than the experimental value. In the Pca21 case, the high-frequency vibrons give lower IR intensities than the low-frequency vibron, which contradicts the experimental findings. Also, in the Pca21 case, two IR phonons are possible although one IR phonon is observed in phase III.

本文言語English
ページ(範囲)11581-11584
ページ数4
ジャーナルJournal of Physics Condensed Matter
10
49
DOI
出版ステータスPublished - 1998 12 14
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学

フィンガープリント

「Infrared activity of vibrational modes in compressed molecular hydrogen: A first-principles study using the geometric phase approach」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル