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Local structure of interstitial Zn in β‐Zn 4 Sb 3
Author(s) -
Toberer E. S.,
Sasaki K. A.,
Chisholm C. R. I.,
Haile S. M.,
Goddard W. A.,
Snyder G. J.
Publication year - 2007
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200701168
Subject(s) - metastability , energetics , interstitial defect , thermoelectric effect , thermal diffusivity , conductivity , crystallography , chemistry , chemical physics , thermal conductivity , materials science , condensed matter physics , thermodynamics , physics , organic chemistry , doping
The low thermal conductivity of the thermoelectric material β‐Zn 4 Sb 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 4 Sb 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 4 Sb 3 – comparable to that found in superionic conductors. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)