Lithium local-orbital energy bands using Kohn-Sham and near-Hartree-Fock exchange
- 15 December 1977
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 16 (12), 5147-5152
- https://doi.org/10.1103/physrevb.16.5147
Abstract
The local-orbitals procedure is found to work well with simple metals. Energy bands have been calculated from bcc lithium local orbitals using both Kohn-Sham and near-Hartree-Fock exchange. A free-electron correlation model due to Overhauser was adapted to approximately correct the Hartree-Fock bands for correlation effects. These corrected bands agree well with the Kohn-Sham bands, and both results agree well with previous theoretical results. Comparisons to experimental Auger spectra, soft-x-ray emission and absorption spectra, and Fermi-surface measurements are made.Keywords
This publication has 30 references indexed in Scilit:
- Single-center orbital localizationPhysical Review B, 1974
- Correlation effects in energy-band theoryPhysical Review B, 1974
- Optical properties of LiFPhysical Review B, 1974
- Simplified Hartree-Fock Method for Calculating Ground-State Properties and Energy-Band StructuresPhysical Review B, 1973
- Study of the Electronic Structure and the Optical Properties of the Solid Rare GasesPhysical Review B, 1973
- Systematic Extensions of the Local-Orbitals MethodPhysical Review B, 1973
- Self-Consistent Local Orbitals for Solid Ne, LiH, MgS, and ZnSePhysical Review B, 1972
- Self-Consistent Local Orbitals for NaCl, NaBr, KCl, and KIPhysical Review B, 1971
- Localized Orbitals in Polyatomic Systems (II)Physica Status Solidi (b), 1971
- Approximate Methods in the Quantum Theory of Many-Fermion SystemsReviews of Modern Physics, 1961