Ground-state structures of atomic metallic hydrogen

Jeffrey M. McMahon, David M. Ceperley

Research output: Contribution to journalArticlepeer-review


Ab-initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500-GPa to 5-TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500-GPa (rs=1.23) that remains stable to 1-TPa (rs=1.11). At higher pressures, hydrogen stabilizes in an... ABCABC... planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5-TPa (rs=0.92).

Original languageEnglish (US)
Article number165302
JournalPhysical review letters
Issue number16
StatePublished - Apr 19 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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