Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe

Abstract

Local-density-functional total-energy calculations are reported for both the structural and metallization transitions of BaSe and BaTe. Good agreement with recent experimental results for BaTe confirms the band-overlap mechanism in this and related closed-shell systems. A metallization pressure of about 400 kbar is predicted for BaSe. These calculations represent the first convincing demonstration of the ability of the local-density-functional approximation to predict band-overlap metallization accurately.