Physics – Condensed Matter – Materials Science
Scientific paper
1996-08-29
J. Phys. Condens. Matter 8 (1996), L653-L657
Physics
Condensed Matter
Materials Science
LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Mat
Scientific paper
10.1088/0953-8984/8/43/005
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.
Kaschner R.
Pastore Giorgio
Schoene M.
Seifert Gotthard
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