Atomic and Molecular Phases of Hydrogen at Megabar Pressures

Kazutaka Nagao, Hitose Nagara

研究成果: Article査読

1 被引用数 (Scopus)

抄録

The stable structures of the solid hydrogen have been studied by the band theoretical calculation using the plane wave basis in the local density approximation. Comparing the Gibbs free-energies for candidate structures in the atomic and molecular phases, we have discussed the stable strcutures. The metallization occurs around 300 GPa by the molecular dissociation. We have also studied the pressure dependences of the vibrational frequencies at the Г-point in the molecular phase by the frozen phonon method in the harmonic approximation. Our results suggest that the molecules sit on the hcp sites and are canted from the c-axis.

本文言語English
ページ(範囲)775-777
ページ数3
ジャーナルReview of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu
7
DOI
出版ステータスPublished - 1998
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料科学(全般)
  • 凝縮系物理学

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