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Published November 2007 | public
Journal Article

Local structure of interstitial Zn in β-Zn_4Sb_3


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.

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.

Additional details

August 19, 2023
October 25, 2023