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 c...
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| Format: | Doctoral Thesis |
| Language: | English |
| Published: |
2013
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| Online Access: | http://hdl.handle.net/2286/R.I.18130 |