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
This publication has 12 references indexed in Scilit:
- Hartree-Fock energy bands in LiClJournal of Physics C: Solid State Physics, 1970
- Localized Orbitals in Polyatomic SystemsPhysica Status Solidi (b), 1969
- Self-Consistent Pseudopotentials and Ultralocalized Functions for Energy BandsPhysical Review Letters, 1968
- Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like IonsPhysical Review B, 1965
- Outer-Shell Overlap Integrals as a Function of Distance for Halogen—Halogen, Halogen—Alkali, and Alkali—Alkali Ions in the Alkali Halide LatticesThe Journal of Chemical Physics, 1965
- Orbital Theories of Electronic StructureThe Journal of Chemical Physics, 1962
- Analytic Hartree-Fock Wave Functions for the-Shell AtomsPhysical Review B, 1961
- On the Solution of the Hartree-Fock Equation in Terms of Localized OrbitalsThe Journal of Chemical Physics, 1961
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951