Abstract
The self-consistent linearized-augmented-plane-wave method of Krakauer, Posternak, and Freeman for treating the electronic structure of thin films has been generalized to treat (111) films of cubic crystals and applied to the determination of the electronic structure and surface states of a nine-layer Al(111) film. Results presented include a work function in good agreement with experiment, layered projected density of states, layer by layer integrated charge densities, film normal direction planar charge densities, and surface-state charge densities. We find surface states at K» (found earlier in a pseudopotential study by Chelikowsky et al.) and another set near 3/4 "»M» in very good agreement with the position and the k» dispersion observed in the photoemission experiments of Hansson and Flodstrom.
| Original language | English |
|---|---|
| Pages (from-to) | 1685-1691 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 23 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1981 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Self-consistent linearized-augmented-plane-wave-method determination of electronic structure and surface states on Al(111). / Wang, Ding Sheng; Freeman, Arthur J; Krakauer, H.; Posternak, M.
In: Physical Review B, Vol. 23, No. 4, 1981, p. 1685-1691.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-consistent linearized-augmented-plane-wave-method determination of electronic structure and surface states on Al(111)
AU - Wang, Ding Sheng
AU - Freeman, Arthur J
AU - Krakauer, H.
AU - Posternak, M.
PY - 1981
Y1 - 1981
N2 - The self-consistent linearized-augmented-plane-wave method of Krakauer, Posternak, and Freeman for treating the electronic structure of thin films has been generalized to treat (111) films of cubic crystals and applied to the determination of the electronic structure and surface states of a nine-layer Al(111) film. Results presented include a work function in good agreement with experiment, layered projected density of states, layer by layer integrated charge densities, film normal direction planar charge densities, and surface-state charge densities. We find surface states at K» (found earlier in a pseudopotential study by Chelikowsky et al.) and another set near 3/4 "»M» in very good agreement with the position and the k» dispersion observed in the photoemission experiments of Hansson and Flodstrom.
AB - The self-consistent linearized-augmented-plane-wave method of Krakauer, Posternak, and Freeman for treating the electronic structure of thin films has been generalized to treat (111) films of cubic crystals and applied to the determination of the electronic structure and surface states of a nine-layer Al(111) film. Results presented include a work function in good agreement with experiment, layered projected density of states, layer by layer integrated charge densities, film normal direction planar charge densities, and surface-state charge densities. We find surface states at K» (found earlier in a pseudopotential study by Chelikowsky et al.) and another set near 3/4 "»M» in very good agreement with the position and the k» dispersion observed in the photoemission experiments of Hansson and Flodstrom.
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U2 - 10.1103/PhysRevB.23.1685
DO - 10.1103/PhysRevB.23.1685
M3 - Article
VL - 23
SP - 1685
EP - 1691
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 4
ER -