ELECTRON-ION CORRELATION IN LIQUID-METALS FROM FIRST PRINCIPLES - LIQUID MG AND LIQUID PI

We present a theoretical determination of electron-ion pair correlatio n functions g(ie) in liquid Mg and liquid Bi, two systems with widely different electronic and cohesive properties. Our calculations are bas ed on first-principles molecular-dynamics simulations, which provide a n accurate and mutually consistent description of the atomic and elect ronic structures of these systems. Our results show that g(ie) exhibit s substantially different features in Mg and Bi liquids. For liquid Mg , g(ie) clearly reflects the delocalization of the valence atomic char ge related to metallic bond formation. In the case of Bi, instead, the spherical average implicit in g(ie) does not allow it to reveal the e xistence of transient directional bonds which are an important feature of the charge density in this liquid.