Abstract
An approximate representation of the phase shifts of atomic potentials is derived making use of the weakness of the pseudopotential. By using this representation in conjunction with the Korringa-Kohn-Rostoker scheme for band structure calculation, various approximate schemes for band structure calculation are derived. In particular, when no virtual resonances are present one obtains the well-known pseudopotential method, and when a single virtual resonance is present one obtains a hybrid tight-binding plane wave scheme of the kind recently discussed by Heine and others.
Keywords
PseudopotentialRepresentation (politics)Electronic band structureScheme (mathematics)Electronic structureResonance (particle physics)Plane waveTight bindingPhysicsMathematicsCondensed matter physicsQuantum mechanicsMathematical analysis
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Publication Info
- Year
- 1967
- Type
- article
- Volume
- 92
- Issue
- 4
- Pages
- 921-937
- Citations
- 139
- Access
- Closed
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Cite This
John P. Hubbard
(1967).
The approximate calculation of electronic band structure.
Proceedings of the Physical Society
, 92
(4)
, 921-937.
https://doi.org/10.1088/0370-1328/92/4/313
Identifiers
- DOI
- 10.1088/0370-1328/92/4/313