We have carried out ab initio molecular-dynamics simulations for liquid phosphorus under high-temperature and high-pressure in order to investigate the observed liquid-liquid phase transition of liquid phosphorus. In our simulations, the difference in ionic configuration between the low-density liquid and high-density liquid clearly appears. For the low-density liquid, tetrahedral P-4 clusters exist as isolated clusters with high stability and do not break within our simulation time. For the high-density liquid, on the other hand, no tetrahedral structure is found, but rather there exists the complex P-ion network structure. The calculated structure factors are in good agreement with the observed X-ray diffractions and their characteristic features can be explained as associated with the ionic configurations. The electronic structures can be explained on the basis of those ionic configurations. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 9]
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