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• W2559020751 abstract "The focus of this thesis is the techniques used in constructing a library of improvedparameters for the Tersoff bond-order potential energy model which isused in atomistic modelling applications. The parameters presented here are forthe elemental type-IV diamond structure semiconductors and the binary III-As,III-P, III-Sb and the cubic III-N compound semiconductors. The parameters arefitted to a number of experimental and DFT predicted properties of the materialsincluding the lattice parameter, the cohesive energy, the elastic constants and thelattice dynamical properties, including phonon frequency and mode-Griineisenparameters, for three pertinent locations in the Brillouin zone.The conclusions of this work demonstrate that the elastic and dynamical propertiesof a material cannot be simultaneously predicted with the Tersoff potentialdue to a lack of flexibility in the current functional form. The balance betweenthe radial and angular force contributions available in the bond-order term cannotreplicate the delicate nature of the equilibrium in a real system and so twomodifications to the Tersoff potential energy model have been proposed. Themodifications include the addition of a second parameter and a linear contribution to the crystal anti-symmetry modelling term and the addition of a fourthparameter to the angular bonding term, which has been re-designed to be a moreflexible summation of cosine terms.Also included in this work is: 1) a re-modelling of Keyes' relation which relatesthe dimensionless elastic properties of the cubic III-V semiconductors to thelattice parameter of the material to include a second-order term for the modellingof the III-N materials, 2) a simple method for the prediction of the effectiveionic charge q* of the cubic III-V semiconductor materials based upon the X-pointphonon energies and 3) the first Tersoff parameterisation of the materials GaP,InP, GaSb and InSb available in the literature." @default.
• W2559020751 created "2016-12-08" @default.
• W2559020751 creator A5011062127 @default.
• W2559020751 date "2006-01-01" @default.
• W2559020751 modified "2023-09-26" @default.
• W2559020751 title "Elasticity, lattice dynamics and parameterisation techniques for the Tersoff potential applied to elemental and type III-V semiconductors" @default.
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• W2559020751 hasPublicationYear "2006" @default.
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