FIRST-PRINCIPLES MOLECULAR-DYNAMICS SIMULATION OF EXPANDED LIQUID RUBIDIUM - TEMPERATURE-DEPENDENCE OF ELECTRONIC-PROPERTIES

The electronic properties of expanded liquid rubidium are studied at 3 50 K, near the triple point, and at 1400 K by first-principles molecul ar-dynamics (MD) simulation. Near the triple point, there is no signif icant deviation in the electronic density of states of the liquid phas e from that of the solid phase while, at higher temperature, a deviati on arises from the effects of decreasing density and of the random pot ential due to large fluctuations in the atomic configuration, The elec trical conductivity is calculated by the Kubo-Greenwood formula. The f act that the de conductivity at 350 K is much larger than that at 1400 K, with values that are in reasonable agreement with the experimental ones, is successfully reproduced.