Good semiconductor band gaps with a modified local-density approximation

作者：D. M. Bylander, Leonard Kleinman · 发表于：Physical review. B, Condensed matter · 年份：1990 · DOI：10.1103/physrevb.41.7868 · 被引用次数：332 · 研究领域：Surface and Thin Film Phenomena、Advanced Chemical Physics Studies、Semiconductor materials and interfaces

The exchange operator is divided into two parts, a Thomas-Fermi screened exchange operator and the remainder. The remainder and correlation are treated in the local-density approximation, while the screened exchange matrix elements are exactly evaluated. Calculations for Si result in much improved band gaps as well as an improved exchange contribution to the binding energy.