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, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 23 Vol. 83; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

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