Abstract
We have explored the stable phases of solid hydrogen by calculating band-theoretical energies in the local density approximation, for the system of oriented molecules at Mbar pressures and at zero temperature. It is shown that the hexagonal-close-packed lattice persists up to ∼300 GPa with a structure of space group Pca, which has wide band gaps. The subsequent phase is still molecular with a rutile structure with c/a∼0.9 which must be conducting. The molecular phase terminates at ∼600 GPa, where the atomic phase with a planar structure appears.
- Received 13 August 1991
DOI:https://doi.org/10.1103/PhysRevLett.68.2468
©1992 American Physical Society