Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
109 (1998), S. 4047-4051
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present a theoretical study on the behavior of the energy gap of H2–He mixtures under pressure. The calculations are performed within a large-unit-cell tight-binding formalism parametrized for solid molecular H2. We investigate how the energy gap is affected at a given density by the He content as well as by the orientational and the positional disorder of the hydrogen molecules. We find that the increase of the He content in the mixture systematically increases the energy gap, shifting the insulator-to-metal transition to higher pressures. For small values of the He content x, we also find that the lattice constant at the metal–insulator transition scales as (1−x)1/3. This scaling remains approximately valid to estimate the energy gap in the insulating regime. This provides a simple rule to obtain the energy gap of H2–He mixtures under pressure from the energy gap of pure H2 under pressure. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.477004
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