Conduction Band Structure of KCl

作者：Seiichi Ôyama, Toru Miyakawa · 发表于：Journal of the Physical Society of Japan · 年份：1966 · DOI：10.1143/jpsj.21.868 · 被引用次数：80 · 研究领域：Atomic and Molecular Physics、Nuclear Physics and Applications、Advanced Chemical Physics Studies

The results of an O.P.W. calculation on the conduction band structure of KCl are reported. The effective potential is so chosen as to be consistent with Howland's Cl - 3 p valence band energy and wave function at the gamma point. The energy of the conduction band bottom is found to be -0.9 eV at the gamma point where the effective mass is 0.4 times the free electron mass. The wave function is atomic 4 s -like near each ion with a larger amplitude at Cl - ion. These results seem to be in reasonable agreement with recent experimental data.