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dc.contributor.advisorRehr, John Jen_US
dc.contributor.authorStory, Shaunaen_US
dc.date.accessioned2015-09-29T21:28:52Z
dc.date.available2015-09-29T21:28:52Z
dc.date.submitted2015en_US
dc.identifier.otherStory_washington_0250E_15147.pdfen_US
dc.identifier.urihttp://hdl.handle.net/1773/34136
dc.descriptionThesis (Ph.D.)--University of Washington, 2015en_US
dc.description.abstractPhonons, the quantization of atomic vibrations, are important in studying many solid state properties, ranging from Raman, infrared, and neutron scattering to thermal expansion, specific heat, and heat conductivity to electrical resistivity and superconductivity. Generally, modeling the interatomic forces and vibrational modes of a given system require costly computer simulations, though once calculated, they provide the means to a wide variety of phonon properties. Our goal is to enable easy access to these phonon properties and to do this, we have developed a framework for easily automating the workflows involved in interfacing a phonon mode calculation with the analysis tools for determining such physical properties. This was originally implemented with the AI2PS (ab initio to phonon spectra) tool, meant solely for the calculation of vibrational properties. It has since greatly expanded in scope and capabilities to a general scientific workflow tool called Corvus, which was started with the eventual goal of collecting all our various scientific workflow efforts—phonon properties, optical properties, and so on—into a single hub. We present here both the evolution of AI2PS into the Corvus project and the phonon properties simulated, including Debye–Waller factors, phonon contributions the electron self–energy and spectral function, vibrational free energy, thermal expansion, and heat capacity.en_US
dc.format.mimetypeapplication/pdfen_US
dc.language.isoen_USen_US
dc.rightsCopyright is held by the individual authors.en_US
dc.subjectphonon; thermal; vibrational; workflowen_US
dc.subject.otherCondensed matter physicsen_US
dc.subject.otherphysicsen_US
dc.titleAb initio calculations of phonon properties and spectra in condensed matteren_US
dc.typeThesisen_US
dc.embargo.termsOpen Accessen_US


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