Abstract
The pressure dependence of structural and electronic properties of liquid CdTe is studied by means of ab initio molecular-dynamics simulation. It is confirmed that there occur drastic structural changes in two pressure regions, 1.2 - 3.1 and 5.9 - 9.7 GPa. It is found that these structural changes are strongly related to like atom correlations. The Cd-Cd and Te-Te correlations appear above 3.1 and 9.7 GPa, respectively, in the first coordination shell. The pressure dependence of Mulliken charges is discussed in relation to that of the structure.
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