Pressure-induced insulator-metal transitions in solid xenon and hydrogen: A first-principles quasiparticle study
- Department of Physics, University of California, Berkeley, California 94720 (United States) Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
We report a quasiparticle study of the pressure-induced isostructural insulator-metal transition in solids by the mechanism of band-gap closure. Two examples are investigated: solid Xe and molecular solid hydrogen. The band gaps are calculated with a first-principles quasiparticle approach, in which the electron self-energy operator is expanded to first order in the screened Coulomb interaction, viz., the GW approximation. For the case of solid xenon, the crystal structure has been experimentally established to be hexagonal-close-packed (hcp) in the vicinity of the observed metallization pressure of 132({plus minus}5) GPa. Our calculation for solid xenon yields a metallization pressure of 128 GPa, in good agreement with experiment. The theoretical results further quantitatively explain all the salient features observed in the experimental optical spectra at metallization. For molecular solid hydrogen the structure has yet to be determined definitively. Our calculations are carried out for structures in which hydrogen molecules assume an hcp arrangement. The quasiparticle results are compared with those from Hartree-Fock (HF) and local-density approximation (LDA) calculations.
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 7164481
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:11; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BAND THEORY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CRYSTALS
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELEMENTS
ENERGY GAP
EXPERIMENTAL DATA
FLUIDS
GASES
HCP LATTICES
HEXAGONAL LATTICES
HYDROGEN
INFORMATION
MOLECULAR CRYSTALS
NONMETALS
NUMERICAL DATA
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
QUANTUM CRYSTALS
RARE GASES
VERY HIGH PRESSURE
XENON