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

作者：Su‐Huai Wei, Henry Krakauer · 发表于：Physical Review Letters · 年份：1985 · DOI：10.1103/physrevlett.55.1200 · 被引用次数：503 · 研究领域：Rare-earth and actinide compounds、Iron-based superconductors research、Inorganic Chemistry and Materials

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.