md2011-08-note_Part_1 - Molecular Dynamics simulations...

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Unformatted text preview: Molecular Dynamics simulations Lecture 08: Covalent interaction models Dr. Olli Pakarinen Original lecture notes by Dr. Jani Kotakoski, 2010 University of Helsinki Fall 2011 Introduction I This lecture deals with interaction models developed for materials with covalent bonding; typically semiconductors and insulators I The most often encountered semiconductor lattices are diamond and zincblende I Although there are only three elements which have the diamond structure (C, Si and Ge), being able to model this lattice is crucially important for, e.g., semiconductor industry I Also, the most common compound semiconductors (GaAs, AlAs, InAs, etc.) exhibit the zincblende structure (two-element diamond structure) I In the diamond structure, each atom has four neighbors attached together via covalent bonding I Hence, it requires a group IV element with four valence electrons I The zincblende compound structures are formed from one group III element (B, Al, Ga, ...) and one group V element (N, P, As, ...) I Diamond structure can be formed by...
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-08-note_Part_1 - Molecular Dynamics simulations...

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