Self-Consistent Local Orbitals for Lithium Halide Crystals
- 15 September 1970
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 2 (6) , 2224-2230
- https://doi.org/10.1103/physrevb.2.2224
Abstract
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 calculationKeywords
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