Abstract
Using the Adams-Gilbert local-orbitals theory, accurate to first order in interatomic overlap, it has been possible to obtain self-consistent local orbitals for several fcc alkali halide crystals. In this paper, results are reported for NaCl, NaBr, KCl, and KI. In this calculation, nearest neighbors are considered exactly while more distant neighbors are considered in a point-ion model. The method of Roothaan is used to obtain the results. All relativistic effects are neglected in this calculation.
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