Ab initio calculation of dc resistivity in liquid Al, Na and Pb

• Published in: Journal of physics. Condensed matter Vol. 19; no. 19; pp. 196105 - 196105 (12)
• Main Authors: Knider, F, Hugel, J, Postnikov, A V
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 16.05.2007; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electrical and thermal conduction in amorphous and liquid metals and alloys; Electronic conduction in metals and alloys; Electronic transport in condensed matter; Exact sciences and technology; Physics; Liquid state; Kubo formula; Electrical conductivity; Alkali metals; Pseudopotential; Molecular dynamics method; Momentum; Aluminium; Electronic density of states; Melting points; Optical conductivity; Sodium; Density functional method; Lead; Ab initio calculations; Matrix elements
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/19/19/196105

The dc conductivities of Al, Na and Pb in their liquid phase just above the melting point are calculated from first principles on the basis of density functional theory. We use the SIESTA code, molecular dynamics simulations with a Nose thermostat to generate representative structural snapshots in the liquid and Kubo-Greenwood formalism to calculate the optical conductivity. The dc conductivity comes from averaging the latter property over a number of structures and extrapolating to zero frequency. The calculated values fall within 1% of experimental data. A correction to the dipole matrix elements calculated via the momentum operator, due to non-locality of the pseudopotential, is very important for Na (where it increases the dc conductivity by about 75% to meet the experimental value), much smaller for Al and practically negligible for Pb.