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

Abstract

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 EF in DOS from 573 to 1073K, 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.