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Applications of Density Functional Theory in Metals and Semiconductors

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dc.contributor.advisor Papaconstantopoulos, Dimitrios
dc.contributor.author McGrady, Joseph
dc.creator McGrady, Joseph
dc.date 2017-01-19
dc.date.accessioned 2018-05-25T19:31:43Z
dc.date.available 2018-05-25T19:31:43Z
dc.identifier doi:10.13021/G8QQ4W
dc.identifier.uri http://hdl.handle.net/1920/10990
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. en_US
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
thesis.degree.name Master of Science in Computational and Data Sciences en_US
thesis.degree.level Master's en_US
thesis.degree.discipline Computational and Data Sciences en_US
thesis.degree.grantor George Mason University en_US


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