Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

Journal Article · Wed Jun 15 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.83.235120· OSTI ID:21544784

Holst, Bastian; French, Martin; Redmer, Ronald ^[1]

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1. Institut fuer Physik, Universitaet Rostock, D-18051 Rostock (Germany)

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law, which is strictly valid only for degenerate systems, and give an estimate for its valid scope of application toward lower densities.

• OSTI ID: 21544784
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 23; Other Information: DOI: 10.1103/PhysRevB.83.235120; (c) 2011 American Institute of Physics; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY
ELECTRIC CONDUCTIVITY
ELECTRON CORRELATION
FREQUENCY DEPENDENCE
HYDROGEN
LIQUIDS
METALS
MOLECULAR DYNAMICS METHOD
SIMULATION
TEMPERATURE RANGE 0065-0273 K
THERMAL CONDUCTIVITY
WIEDEMANN-FRANZ LAW
CALCULATION METHODS
CORRELATIONS
ELECTRICAL PROPERTIES
ELEMENTS
FLUIDS
NONMETALS
PHYSICAL PROPERTIES
TEMPERATURE RANGE
THERMODYNAMIC PROPERTIES