Orthogonal tight binding model for silicon carbide

Orthogonal tight binding model for silicon carbide

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 (D...

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Bibliografiske detaljer
Hovedforfatter:	Kamenski, P
Andre forfattere:	Pettifor, D
Format:	Thesis
Sprog:	English
Udgivet:	2011
Fag:	Computer aided molecular and material design Atomic scale structure and properties Materials Sciences Physics Computational chemistry Silicon Solid state chemistry Condensed Matter Physics Ceramics Physical Sciences Materials modelling Advanced materials Chemistry & allied sciences

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