Structure Change and Rattling Dynamics in Cu12Sb4S13 Tetrahedrite: an NMR Study. Academic Article

abstract

• We present a 63Cu and 65Cu NMR study of Cu12Sb4S13, the basis for tetrahedrite thermoelectric materials. In addition to electronic changes observed at the Tc = 88 K metal-insulator transition, we find that locally there are significant structural changes occurring as the temperature extends above Tc, which we associate with Cu atom displacements away from symmetry positions. Spin-lattice relaxation rates (1/ T1) are dominated by a quadrupolar process indicating anharmonic vibrational dynamics both above and below Tc. We used a quasiharmonic approximation for localized anharmonic oscillators to analyze the impact of Cu rattling. The results demonstrate that Cu-atom rattling dynamics extends unimpeded in the distorted structural configuration below Tc and provide a direct measure of the anharmonic potential well.

authors

• Ross, Joseph

published proceedings

• ACS Appl Mater Interfaces

author list (cited authors)

• Ghassemi, N., Lu, X. u., Tian, Y., Conant, E., Yan, Y., Zhou, X., & Ross, J. H.

citation count

• 15

complete list of authors

• Ghassemi, Nader||Lu, Xu||Tian, Yefan||Conant, Emily||Yan, Yanci||Zhou, Xiaoyuan||Ross, Joseph H

publication date

• October 2018

publisher

• American Chemical Society (ACS)  Publisher

published in

• ACS Applied Materials & Interfaces  Journal

keywords

• Metal−insulator Transition
• NMR
• Rattling
• Relaxation Time
• Thermoelectric Materials

PubMed Central ID

• 30251531

Digital Object Identifier (DOI)

• 10.1021/acsami.8b13646

start page

• 36010

end page

• 36017

volume

• 10

issue

• 42

URL

• http://dx.doi.org/10.1021/acsami.8b13646