Abstract
We have carried out an ab initio molecular-dynamics simulation for the liquid Na 0.8Pb 0.2 and Na 0.5Pb 0.5 alloys to investigate the ionic structure, the electronic states and especially the existence of the so-called `Zintl ion' or `octet compound'. The existence of these chemical units is not confirmed, but rather the intermediate-range ordering of Pb ions is seen for the liquid Na 0.8Pb 0.2 alloy. It is found that this ordering of Pb ions leads to the first sharp diffraction peak of the observed structure factor. The composition dependence of the electronic states is explained on the basis of the ionic configuration.
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