AB-INITIO MOLECULAR-DYNAMICS STUDY OF STRUCTURAL, DYNAMICAL, AND ELECTRONIC-PROPERTIES OF LIQUID GE

We present results of a first-principles molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge. In agreement with experiments, the electronic density of states shows that liquid Ge is metallic. However, an analysis of the electronic charge density, pair correlation function, and structure factor shows the existence of some covalent bonds in the liquid. These bonds give rise to broad bands in the power spectrum, reminiscent of the vibrational modes of crystalline Ge. They are also responsible for the low coordination number found in the melt. The calculated diffusion coefficient is also in agreement with available experimental results.