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Applications of Density Functional Theory in Metals and Semiconductors

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dc.contributor.advisor Papaconstantopoulos, Dimitrios McGrady, Joseph
dc.creator McGrady, Joseph 2017-01-19 2018-05-25T19:31:43Z 2018-05-25T19:31:43Z
dc.identifier doi:10.13021/G8QQ4W
dc.description.abstract 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.
dc.language.iso en en_US
dc.subject density functional theory en_US
dc.subject tight-binding en_US
dc.subject molecular dynamics en_US
dc.subject elastic constants en_US
dc.subject crystal structure en_US
dc.subject augmented plane wave en_US
dc.title Applications of Density Functional Theory in Metals and Semiconductors en_US
dc.type Thesis en_US Master of Science in Computational and Data Sciences en_US Master's en_US Computational and Data Sciences en_US George Mason University en_US

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