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Charge self-consistent empirical tight-binding cluster method for semiconductor surface structures
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Carter, Jonathan Neil, 1963 (1988) Charge self-consistent empirical tight-binding cluster method for semiconductor surface structures. PhD thesis, University of Warwick.
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WRAP_Theses_Carter_1988.pdf - Submitted Version - Requires a PDF viewer. Download (2414Kb) | Preview |
Official URL: http://webcat.warwick.ac.uk/record=b3229694~S15
Abstract
In this thesis a cluster method for evaluating the structure of semiconductor surfaces is formulated. Chadi’s total energy algorithm is used to express the total energy of a cluster in terms of a sum of one-electron energies and a residual energy term. The one-electron energies are calculated within Harrison’s Tight-Binding Approximation, using his empirical interatomic matrix elements. The residual energy, being the difference between the ion-ion and electron-electron interaction energies, is treated as a bond stretching energy summed over all bonds in the cluster. The energy of a bond is evaluated by comparison with the change in energy as a function of bond length as determined by a quantum chemistry calculation. A cluster includes all the atoms that are expected to be displaced from their bulk positions and enough other atoms such that displaced atoms have the correct local bonding. The edge of the cluster is saturated with Hydrogen atoms. A form of self-consistency is included by relating the distribution of charge to changes in the atomic term values and iterating the process until self-consistency is achieved. The model is tested on the Si(lll)(2xl), Si(100)(2xl) and GaAs(110)(lxl) surfaces, and then used for calculations on the Ge(lll) and /?-SiC(100) surfaces.
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| Item Type: | Thesis (PhD) | ||||
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| Subjects: | Q Science > QC Physics | ||||
| Library of Congress Subject Headings (LCSH): | Semiconductors -- Surfaces, Atomic structure | ||||
| Official Date: | September 1988 | ||||
| Dates: |
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| Institution: | University of Warwick | ||||
| Theses Department: | Department of Physics | ||||
| Thesis Type: | PhD | ||||
| Publication Status: | Unpublished | ||||
| Supervisor(s)/Advisor: | Holland, B. W. | ||||
| Sponsors: | Science and Engineering Research Council (Great Britain) | ||||
| Format of File: | |||||
| Extent: | 120 leaves : illustrations | ||||
| Language: | eng |
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