Metallization of solid hydrogen at megabar pressures: A first-principles quasiparticle study

Journal Article · Sun Jan 06 23:00:00 EST 1991 · Physical Review Letters; (USA)

DOI:https://doi.org/10.1103/PhysRevLett.66.64· OSTI ID:6069710

Chacham, H; Louie, S G ^[1]

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1. Department of Physics, University of California at Berkeley and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (US)

Quasiparticle calculations have been performed for the band gap of solid molecular hydrogen in the hcp structure. The calculations predict that the orientationally ordered phase undergoes metallization due to an indirect band overlap at the volume {ital V}=2.50 cm{sup 3}/mol and the orientationally disordered phase at {ital V}=1.89 cm{sup 3}/mol, which correspond to metallization pressures of 151 and 300 GPa, respectively. A quantitative relation between the degree of orientational order and the metallization volume is obtained.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6069710
• Journal Information: Physical Review Letters; (USA), Journal Name: Physical Review Letters; (USA) Vol. 66:1; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
DATA
ELEMENTS
ENERGY GAP
HCP LATTICES
HEXAGONAL LATTICES
HYDROGEN
INFORMATION
MOLECULAR CRYSTALS
NONMETALS
NUMERICAL DATA
ORDER-DISORDER TRANSFORMATIONS
PHASE TRANSFORMATIONS
PRESSURIZATION
QUANTUM CRYSTALS
QUASI PARTICLES
THEORETICAL DATA
VERY HIGH PRESSURE