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1	On the use of optimized cubic spline atomic form factor potentials for band structure calculations in layered semiconductor structures Mpshe, Kagiso 18 March 2016 (has links) The emperical pseudopotential method in the large basis approach was used to calculate the electronic bandstructures of bulk semiconductor materials and layered semiconductor heterostructures. The crucial continuous atomic form factor potentials needed to carry out such calculations were determined by using Levenberg-Marquardt optimization in order to obtain optimal cubic spline interpolations of the potentials. The optimized potentials were not constrained by any particular functional form (such as a linear combination of Gaussians) and had better convergence properties for the optimization. It was demonstrated that the results obtained in this work could potentially lead to better agreement between calculated and empirically determined band gaps via optimization / Physics / M. Sc. (Physics) Emperical pseudopotential method Large basis approach Levernberg-Marquardt optimization Cubic spline interpolation Continuous atomic form factor potentials Layered semiconductor structures Energy bandstructure Semiconductor heterostructures
2	On the use of optimized cubic spline atomic form factor potentials for band structure calculations in layered semiconductor structures Mpshe, Kagiso 18 March 2016 (has links) The emperical pseudopotential method in the large basis approach was used to calculate the electronic bandstructures of bulk semiconductor materials and layered semiconductor heterostructures. The crucial continuous atomic form factor potentials needed to carry out such calculations were determined by using Levenberg-Marquardt optimization in order to obtain optimal cubic spline interpolations of the potentials. The optimized potentials were not constrained by any particular functional form (such as a linear combination of Gaussians) and had better convergence properties for the optimization. It was demonstrated that the results obtained in this work could potentially lead to better agreement between calculated and empirically determined band gaps via optimization / Physics / M. Sc. (Physics) Emperical pseudopotential method Large basis approach Levernberg-Marquardt optimization Cubic spline interpolation Continuous atomic form factor potentials Layered semiconductor structures Energy bandstructure Semiconductor heterostructures 537.622 Spline theory Layer structure (Solids) Semiconductors

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On the use of optimized cubic spline atomic form factor potentials for band structure calculations in layered semiconductor structures

On the use of optimized cubic spline atomic form factor potentials for band structure calculations in layered semiconductor structures