Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe
Authors:
- 9 September 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 55 (11) , 1200-1203
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.Keywords
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