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

Abstract

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.

Authors:
; ;  [1]
  1. Institut fuer Physik, Universitaet Rostock, D-18051 Rostock (Germany)
Publication Date:
OSTI Identifier:
21544784
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 83; Journal Issue: 23; Other Information: DOI: 10.1103/PhysRevB.83.235120; (c) 2011 American Institute of Physics
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Holst, Bastian, French, Martin, and Redmer, Ronald. Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen. United States: N. p., 2011. Web. doi:10.1103/PHYSREVB.83.235120.
Holst, Bastian, French, Martin, & Redmer, Ronald. Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen. United States. doi:10.1103/PHYSREVB.83.235120.
Holst, Bastian, French, Martin, and Redmer, Ronald. Wed . "Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen". United States. doi:10.1103/PHYSREVB.83.235120.
@article{osti_21544784,
title = {Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen},
author = {Holst, Bastian and French, Martin and Redmer, Ronald},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.83.235120},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 23,
volume = 83,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2011},
month = {Wed Jun 15 00:00:00 EDT 2011}
}