Crystal structure of atomic hydrogen

V. Natoli, Richard M. Martin, D. M. Ceperley

Research output: Contribution to journalArticlepeer-review


We have performed quantum Monte Carlo calculations on atomic metallic hydrogen at zero temperature and constant volume (r9 = 1.31) for protons rigidly fixed to lattice sites and for protons having zero point motion. By studying a variety of crystal structures including bcc, simple cubic, simple hexagonal, diamond, and β-Sn, we show that low-coordination structures, especially diamond, are energetically favored for a range of pressures around 3.0 Mbars. Our results show that it is essential to treat the electrons beyond the local density approximation and protons beyond the harmonic approximation to predict the correct ground state structure.

Original languageEnglish (US)
Pages (from-to)1952-1955
Number of pages4
JournalPhysical review letters
Issue number13
StatePublished - 1993

ASJC Scopus subject areas

  • General Physics and Astronomy


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