Local structure of interstitial Zn in β-Zn_4Sb_3
E. S. Toberer, K. A. Sasaki, C. R. I. Chisholm, S. M. Haile, William A. Goddard III, G. Jeffrey Snyder
Abstract
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.
Group Members
Toberer, E. S., Sasaki, K. A., Chisholm, C. R. I., Haile, S. M., III, W. A. G., & Snyder, G. J. (2007). Local structure of interstitial Zn in β-Zn_4Sb_3. *Physica Status Solidi - Rapid Research Letters*, *1*(6), 253-255.