Structural and electronic properties of liquid rubidium

Using first-principle molecular-dynamics (MD) calculations, the structural and electronic properties of liquid Rb are studied alone the liquid-vapor c oexistence curve and along the melting curve. In both cases, the calculated pair distribution functions g(r) are in good agreement with the experiment al results. Concerning the electronic properties, along the liquid-vapor co existence curve, we study them at 350 K: the triple point, and 1400 K: near the triple point, there is no significant deviation in the electronic dens ity of states; at the higher temperature, the deviation arises from the eff ects of the decreasing density and of the random potential due to the large fluctuation in the atomic configuration. Along the melting curve, liquid R b is compressed uniformly at 2.5 GPa, and there exist some deviations from the uniform compression at 6.1 GPa. This structural change to a denser stat e is related to an electronic s-d transition in the liquid state. In the el ectronic density of states, with increasing pressure. the s component decre ases gradually over a wide range of energy, and the d component near the Fe rmi level increases. (C) 1999 Elsevier Science B.V. All rights reserved.