Effects of filling in CoSb[subscript 3]: Local structure, band gap, and phonons from first principles

Effects of filling in CoSb[subscript 3]: Local structure, band gap, and phonons from first principles

We use ab initio computations to investigate the effect of filler ions on the properties of CoSb3 skutterudites. We analyze global and local structural effects of filling, using the Ba-filled system as an example. We show that the deformation of Sb network induced by the filler affects primarily ne...

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Bibliographic Details
Main Authors: Kozinsky, Boris, Wee, Daehyun, Fornari, Marco, Marzari, Nicola
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2010
Online Access:http://hdl.handle.net/1721.1/58789
https://orcid.org/0000-0002-0638-539X

Internet

http://hdl.handle.net/1721.1/58789
https://orcid.org/0000-0002-0638-539X

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