Effects of filling in CoSb[subscript 3]: Local structure, band gap, and phonons from first principles
Name
Wee-2010-Effects of filling in CoSb3 Local structure, band gap, and phonons from first principles.pdf
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Author(s)
Kozinsky, Boris
Wee, Daehyun
Fornari, Marco
Marzari, Nicola
Alternative Title
Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles
Date Issued
January 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Wee, Daehyun et al. “Effects of filling in CoSb[subscript 3] : Local structure, band gap, and phonons from first principles.” Physical Review B 81.4 (2010): 045204. © 2010 The American Physical Society.
Version
Final published version
Abstract
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 nearest neighboring Sb sites around the filler site as the soft Sb rings accommodate the distortion. Rearrangement of Sb atoms affects the electronic band structure and we clarify the effect of this local strain on the band gap. We compute the phonon dispersions and identify the filler-dominated modes from the lowest-frequency optical modes at Gamma. Their weak dispersion across the Brillouin zone indicates that they are localized and a force-constant analysis shows that the filler vibration is strongly coupled with nearby Sb atoms.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.81.045204
