Pressure-induced electronic and structural phase transitions in solid hydrogen

B. I. Min, H. J F Jansen, Arthur J Freeman

Research output: Contribution to journalArticle

83 Citations (Scopus)

Abstract

Possible induced electronic and structural phase transitions in solid hydrogen are studied using a unified theoretical approachthe local-density total-energy full-potential linearized-augmented-plane-wave methodwhich has the precision to treat the highly anisotropic Pa3 molecular phase on the same footing as the monatomic close-packed phases. The pressure-induced metallization by band overlap and bond length relaxation within the Pa3 structure of molecular solid hydrogen is described and discussed; the calculations predict an insulator-to-metal phase transition at 1.70.2 Mbar. At a much higher pressure of 41 Mbar, a structural phase transition takes place to a monatomic metallic hcp phase with a high superconducting transition temperature.

Original languageEnglish
Pages (from-to)6383-6390
Number of pages8
JournalPhysical Review B
Volume33
Issue number9
DOIs
Publication statusPublished - 1986

ASJC Scopus subject areas

  • Condensed Matter Physics

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