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Analysis of the electronic structure of liquid rubidium by the methods of ab initio molecular dynamics, linear muffin-tin orbitals and recursion

It is well known that liquid rubidium shows some unusual properties at low densities. The ab initio SIESTA package and the supercell technique within the linear muffin-tin orbital method were used to investigate this phenomenon. Electronic structures of liquid rubidium at different temperatures from the melting point up to the critical point were obtained. The atomic structure for the supercell technique was simulated for a cluster of 4000 atoms by the Schommers method on the basis of experimental structure factors of Rb obtained by Tamura and co-workers at different temperatures (from 373 up to 1973 K). The Kubo–Greenwood formula was applied for the calculations of the melt conductivity. The results obtained indicate that the metal–nonmetal transition in liquid rubidium is not connected to the gap at the Fermi energy in the density of electronic states, but, more likely, with electron localization on some kind of atomic cluster.