Abstract
We have carried out ab initio molecular-dynamics simulations for the compound-forming liquid K-Pb alloys to investigate the composition dependence of their ionic structure and electronic states. It is shown that the tetrahedral Pb44- clusters, which are the so-called `Zintl ions' seen in the crystalline compound KPb, appear for the liquid K-rich alloy, while the Zintl ions are connected to each other and a complex structure is formed for the liquid equiatomic alloy. The observed structure factor characterized by the first sharp diffraction peak can be reproduced and it is found that the prepeak arises from the intermediate-range ordering of the Zintl ions. The composition dependence of the resistivity is well reproduced by means of the Kubo-Greenwood formula and its characteristic features are understood on the basis of the calculated electronic states and the ionic structure obtained.
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