Applications of Density Functional Theory in Metals and Semiconductors



McGrady, Joseph

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This thesis presents applications of density functional theory for several materials using different approaches which are based on numerically solving the Schrodinger equation. The following three applications are presented. (a) The NRL Tight-Binding (NRL-TB) method is used to investigate the crystal structures, vacancy formation energies, DOS, energy bands and elastic constants of Beryllium. (b) The NRL-APW method is used to calculate the lattice constants, Density of States (DOS), and energy bands for several Lanthanide metals with an empirical modification for the f-electron states to improve accuracy compared to experiment. (c) The band structure and DOS of alloys of C, Si, and Sn are explored using the Virtual Crystal Approximation (VCA) with several mixtures of their elemental three center parameter sets.



Density functional theory, Tight-binding, Molecular dynamics, Elastic constants, Crystal structure, Augmented plane wave