Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substitutions on the Sb site, and evaluate the pote...

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Main Authors: Volja, Dmitri (Contributor), Kozinsky, Boris (Contributor), Li, An (Contributor), Wee, Daehyun (Author), Marzari, Nicola (Contributor), Fornari, Marco (Author)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor)
Format: Article
Language:English
Published: American Physical Society, 2012-08-15T20:56:54Z.
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