Density functional theory theory simulations of silicon,S α-quartz, and moganite
LE3 .A278 2021
2021
Robertson, Michael
Acadia University
Bachelor of Science
Honours
Physics
Using density functional theory (DFT) via the Quantum ESPRESSO software, simulations of FCC silicon, α-quartz, and moganite with the purpose of calculating ground state and optical properties were performed. For silicon and α-quartz, the electronic band structure, phonon dispersion curve, and dielectric function were calculated, and the results agreed with other DFT calculations and experimental data. For moganite, the electronic band structure was calculated, and the phonon dispersion curve calculation was attempted. The electronic band structure calculation for moganite was in agreement with other DFT calculations of the material and no experimental data was found in the literature. The phonon dispersion curve calculation turned out to be too computationally expensive for the desktop computer that ran it. Overall, our DFT calculations agreed well with those of other researchers and some limitations of the types of materials that can be simulated by DFT using a desktop computer were determined.
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https://scholar.acadiau.ca/islandora/object/theses:3620
