Thesis icon

Thesis

Orthogonal tight binding model for silicon carbide

Abstract:

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...

Expand abstract

Actions


Access Document


Files:

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
St Edmund Hall
Role:
Author

Contributors

Division:
MPLS
Department:
Materials
Role:
Supervisor
Division:
MPLS
Department:
Materials
Role:
Supervisor
Division:
MPLS
Department:
Materials
Role:
Supervisor
Publication date:
2011
Type of award:
MSc by Research
Level of award:
Masters
Awarding institution:
Oxford University, UK

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP