Electrical conductivity of warm expanded Al
- Departement de Physique Theorique et Appliquee, CEA/DAM Ile-de-France, Boite Postale 12-F-91680 Bruyeres-le-Chatel (France)
- Dipartimento di Fisica 'G. Galilei', Universita di Padova, via Marzolo 8, I-35131 Padova (Italy) and DEMOCRITOS National Simulation Center, Trieste (Italy)
The electronic and ionic structures of warm expanded aluminum are determined self-consistently using an average-atom formalism based on density-functional theory and Gibbs-Bogolyubov inequality. Ion configurations are generated using a least-squares fit of the pair distribution function deduced from the average-atom model calculations. The electrical conductivity is computed from the Kubo-Greenwood formula for the optical conductivity implemented in a molecular dynamics scheme based on density-functional theory. This method allows us to go beyond the Ziman approach used in the average-atom formalism. Moreover, it is faster than performing quantum molecular dynamics simulations to obtain ion configurations for the conductivity calculation. Numerical results and comparisons with experiments are presented and discussed.
- OSTI ID:
- 20787915
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 73, Issue 7; Other Information: DOI: 10.1103/PhysRevB.73.075106; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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