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...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/58789 https://orcid.org/0000-0002-0638-539X |