Negative thermal expansion coefficient in supercooled liquid Te

The local atomic structure of supercooled liquid Te is studied using ab initio molecular-dynamics simulations and inherent structure formalism. Compared to experimental results, our calculated results reproduce the correct temperature dependence of structure factor, pair-correlation function, and average coordination number. Our results present direct evidence of a Peierls-type distorted local atomic structure in supercooled liquid Te. Moreover, our results suggest that the change in Peierls-type distorted local atomic structure around Te atoms with temperature is responsible for the negative thermal expansion coefficient of supercooled liquid Te. This mechanism is different from that observed in tetrahedrally bonded liquids.