Thesis
Orthogonal tight binding model for silicon carbide
- Abstract:
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A new orthogonal tight binding (OTB) model for the silicon carbide (Si-C) system is presented. The model is parameterized in the reduced TB form which provides a critical step towards the development of an analytic bond-order potential (BOP) for Si-C. Coarse-grained from density functional theory (DFT), through TB, analytic BOPs address a number of the deficiencies of current interatomic potentials for Si-C including the neglect of explicit π-bonding and more accurate σ-bond contributions. Fu...
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Authors
Contributors
+ Pettifor, D
Division:
MPLS
Department:
Materials
Role:
Supervisor
+ Drautz, R
Division:
MPLS
Department:
Materials
Role:
Supervisor
+ Kolmogorov, A
Division:
MPLS
Department:
Materials
Role:
Supervisor
Funding
Bibliographic Details
- Publication date:
- 2011
- Type of award:
- MSc by Research
- Level of award:
- Masters
- Awarding institution:
- Oxford University, UK
Item Description
- Language:
- English
- Keywords:
- Subjects:
- UUID:
-
uuid:6b63896b-770d-4fde-8be4-dbf2d063afa6
- Local pid:
- ora:6149
- Deposit date:
- 2012-03-28
Terms of use
- Copyright holder:
- Kamenski, P
- Copyright date:
- 2011
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