Local atomic structure and chemical bonding in liquid Te: An ab initio molecular-dynamics simulation

Local atomic structure and chemical bonding in liquid Te were investigated by ab initio molecular-dynamics simulations and inherent structure formalism. Our results first present two types of Peierls distorted local structures in liquid Te. Accompanying the shoaling of the dip at E F in DOS from 573 to 1073 K, the interchain distances are shortened and the tendency of short-long alternation of bonds within the chains of atoms becomes stronger. Our results suggest stronger interchain correlation and short-long alternation of bonds within chains may both play important roles on the metallic nature of liquid Te.