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