title: Ground-state structures of atomic metallic hydrogen.
abstract: 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 (r(s)=1.23) that remains stable to 1 TPa (r(s)=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 (r(s)=0.92).
authors: Department of Physics, University of Illinois, Urbana-Champaign, Illinois 61801, USA. mcmahonj@illinois.edu
authors: Jeffrey M
authors: JM
authors: McMahon
authors: David M
authors: DM
authors: Ceperley