Self-Consistent Local Orbitals for Lithium Halide Crystals

作者：A. Barry Kunz · 发表于：Physical review. B, Solid state · 年份：1970 · DOI：10.1103/physrevb.2.2224 · 被引用次数：51 · 研究领域：Solid-state spectroscopy and crystallography、Inorganic Chemistry and Materials、Chemical Thermodynamics and Molecular Structure

Using the Adams-Gilbert local-orbital theory, it has been possible to obtain approximate self-consistent local orbitals for the fcc lithium halide crystals. In this formalism, terms to first order in interatomic overlap are included. Nearest neighbors are considered exactly in this formalism, and more distant neighbors in a point-ion model. The method of Roothaan is used to obtain the solutions. All relativistic effects are neglected in this calculation