Elasticity, Lattice Dynamics and Parameterisation Techniques for the Tersoff Potential Applied to Elemental and Type III-V Semiconductors

Elasticity, Lattice Dynamics and Parameterisation Techniques for the Tersoff Potential Applied to Elemental and Type III-V Semiconductors

by David Powell
     
 
This thesis details the techniques used in constructing a library of improved parameters for the Tersoff bond-order potential energy model which is used in atomistic modelling applications. The parameters presented here are for the elemental type-IV diamond structure semiconductors and the binary III-As, III-P, III-Sb and the cubic III-N compound semiconductors. The

Overview

This thesis details the techniques used in constructing a library of improved parameters for the Tersoff bond-order potential energy model which is used in atomistic modelling applications. The parameters presented here are for the elemental type-IV diamond structure semiconductors and the binary III-As, III-P, III-Sb and the cubic III-N compound semiconductors. The parameters are fitted to a number of experimental and DFT predicted properties of the materials including the lattice parameter, the cohesive energy, the elastic constants and the lattice dynamical properties, including phonon frequency and mode-Gruneisen parameters, for three pertinent locations in the Brillouin zone.

Product Details

ISBN-13:
9781447596394
Publisher:
Lulu.com
Publication date:
12/14/2011
Sold by:
LULU PRESS
Format:
NOOK Book
File size:
7 MB

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