The Kubo-Greenwood calculation of conductivity of the simple and non-simple liquid metals in a wide temperature range

Abstract

We calculated the temperature dependences of electroconductivity for the different metals, such as alkalis (caesium), transition metals (iron), and mercury by Kubo-Greenwood formula. Atomic models of 1000-4000 atoms were obtained by Shommers method using the data of diffractional experiments for the wide temperature range. The electronic structure and interaction parameters for supercells of 30-50 atoms were got by LMTO method. The recursion method was used for the calculation of DOS and diffusivity quotients. The lowering of the DOS at the Fermi level was carefully examined. The results obtained are in good agreement with other authors' in views on the nature of the metal-nonmetal transition in different liquid metals. The calculated DOS and conductivity for all metals match the experimental data well. © 2008 IOP Publishing Ltd.