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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Dades bibliogràfiques
Autor principal:	Kamenski, P
Altres autors:	Pettifor, D
Format:	Thesis
Idioma:	English
Publicat:	2011
Matèries:	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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