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Local structure of interstitial Zn in β-Zn_4Sb_3

Toberer, E. S. and Sasaki, K. A. and Chisholm, C. R. I. and Haile, S. M. and Goddard, W. A., III and Snyder, G. J. (2007) Local structure of interstitial Zn in β-Zn_4Sb_3. Physica Status Solidi - Rapid Research Letters, 1 (6). pp. 253-255. ISSN 1862-6254. doi:10.1002/pssr.200701168.

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The low thermal conductivity of the thermoelectric material β-Zn_4Sb_3 has been linked to disorder arising from multiple interstitial Zn sites. Here we investigate the energetics and local distortions associated with these interstitial sites via DFT calculations. Our results show the β-Zn_4Sb_3 structure is able to distort into many inequivalent geometries of similar energies, suggesting a topology rich with transport pathways through energetically accessible metastable states. The occurrence of such a shallow energy landscape may explain the recently discovered liquid-like diffusivity of Zn in β-Zn_4Sb_3 – comparable to that found in superionic conductors.

Item Type:Article
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URLURL TypeDescription
Haile, S. M.0000-0002-5293-6252
Goddard, W. A., III0000-0003-0097-5716
Snyder, G. J.0000-0003-1414-8682
Additional Information:© 2007 WILEY-VCH. Received 31 July 2007, revised 19 September 2007, accepted 20 September 2007. Published online 25 September 2007. We are grateful for the assistance of Timo Jacob and Yuki Matsuda in this work. We thank JPL-NASA, the National Science Foundation and the Beckman Institute at Caltech for funding.
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Caltech Beckman InstituteUNSPECIFIED
Issue or Number:6
Record Number:CaltechAUTHORS:20131114-153427497
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:42478
Deposited By: Jonathan Gross
Deposited On:18 Nov 2013 19:49
Last Modified:10 Nov 2021 16:23

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