Electronic structure of LiH and NaH
- 15 February 1975
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 11 (4) , 1700-1704
- https://doi.org/10.1103/physrevb.11.1700
Abstract
Self-consistent Hartree-Fock energy bands are constructed for LiH and NaH. These energy bands are corrected for effects of correlation and relaxation. The case of NaH is of particular interest in that the valence bandwidth is greater than the excitation energy of a longitudinal exciton. This causes singularities to appear in the simpler electronic polaron models used to include correlation effects. The need to use degenerate perturbation theory for certain regions of the bands is emphasized as the only complete solution to the problem. The position of the exciton line for valence and core excitations is computed using the one-band one-site model in conjunction with the proper operator.
Keywords
This publication has 14 references indexed in Scilit:
- Correlation effects in energy-band theoryPhysical Review B, 1974
- An ab initio study of the electronic properties of magnesium oxideSolid State Communications, 1974
- Optical properties of LiFPhysical Review B, 1974
- Absorption of Soft X Rays by Insulators with a Forbidden Exciton TransitionPhysical Review Letters, 1973
- Study of the Electronic Structure and the Optical Properties of the Solid Rare GasesPhysical Review B, 1973
- Energy bands in LiF and solid ArJournal of Physics C: Solid State Physics, 1973
- Electronic Polarons in NonmetalsPhysical Review B, 1972
- Localized Orbitals in Polyatomic SystemsPhysica Status Solidi (b), 1969
- Theory of the Electronic Polaron and Ionization of a Trapped Electron by an ExcitonProgress of Theoretical Physics, 1954
- On the Electronic Constitution of Crystals; LiF and LiHPhysical Review B, 1936