We have performed ab initio molecular-dynamics simulation of liquid GaSb at four temperatures: 1073, 1323, 1523, and 1773 K. The calculated total structure factors and pair correlation functions are in good agreement with the experimental results. As temperature rises, some changes in the partial pair correlation functions and bond-angle distributions have been observed. We find that the clusters of Sb atoms have open structure at low temperature, then turn into more close-packed structure at high temperature, and the heteroatomic coordination of Ga-Sb decreases obviously with increasing temperature in the range of 1073–1523 K. The abnormal changes of diffusion constants $D_{\mathrm{Ga}}$, $D_{\mathrm{Sb}}$ and the ratio of $D_{\mathrm{Ga}}∕D_{\mathrm{Sb}}$ with temperature, which are consistent with the changes of liquid structure, have been observed in our calculated results. We have also examined electronic properties of the liquid GaSb system and found a small dip at Fermi level as a result of Ga-Sb bonds.

• Received 24 March 2004

DOI:https://doi.org/10.1103/PhysRevB.70.245214