Electronic States of Te above the High-Pressure Phase Transition

Abstract

A self-consistent pseudopotential band-structure calculation for the recently determined high-pressure (above 38 kbar) monoclinic tellurium structure is presented. The density of states and charge densities for representative regions within the unit cell are calculated. Our results show that high-pressure monoclinic tellurium is metallic, and that a crystal bond-length asymmetry is caused by an electronically driven distortion. The results also predict a highly anisotropic conductivity.