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First principles exploration of crystal structures and physical properties of silicon hydrides KSiH3 and K2SiH6, alkali and alkaline earth metal carbides, and II-V semiconductors ZnSb and ZnAs.

Abstract This dissertation is focused on material property exploration and analysis using computational quantum mechanics methods. Theoretical calculations were performed on the recently discovered hexahydride materials A2SiH6 (A=Rb, K) to calculate the lattice dynamics of the systems in order to check for structural stability, verify the experimental Raman and infrared spectrospcopy results, and obtain the theoretical free energies of formation. The electronic structure of the systems was calculated and the bonding and ionic properties of the systems were analyzed. The novel hexahydrides were compared to the important hydrogen storage material KSiH3. This showed that the hypervalent nature of the SiH62- ions reduced the Si-H bonding strength consid... (more)
Created Date 2013
Contributor Benson, Daryn Eugene (Author) / Haussermann, Ulrich (Advisor) / Shumway, John (Advisor) / Chamberlin, Ralph (Committee member) / Sankey, Otto (Committee member) / Treacy, Mike (Committee member) / Arizona State University (Publisher)
Subject Physics / Condensed matter physics / Physical chemistry
Type Doctoral Dissertation
Extent 164 pages
Language English
Reuse Permissions All Rights Reserved
Note Ph.D. Physics 2013
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS

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Description Dissertation/Thesis