Temperature Dependence of the Microscopic Structure of Liquid In₂Te₃: Ab Initio Molecular-Dynamics Simulations

抄録

The temperature dependence of the microscopic structure of the liquid In₂Te₃ mixtures is studied by ab initio molecular-dynamics simulations. The results are discussed in comparison with the experimental results. We show that our simulation can reproduce the characteristic features of the temperature dependence of the observed structure factor. It is found that the ‘InTe₄’ units are relatively stable at lower temperatures while there exist mainly the ‘InTe₃’ units at higher temperatures.