n127720SE Academic Article uri icon


  • Ba8CuxGe46-x is a type-I clathrate material that forms as a semiconductor in a narrow composition range corresponding to the electron-balanced Zintl composition, with x = 5.3. We use NMR spectroscopy combined with ab initio electronic structure calculations to probe the electronic and structural behavior of these materials. Computational results based on a superstructure model for the atomic configuration of the alloy provide good agreement with the electric quadrupole-broadened NMR lineshapes. Modeling using the modified Becke-Johnson (TB-mBJ) exchange potential is also shown to agree well with experimental NMR Knight shifts. The results indicate that the Cu-Ge balance is the main factor determining the carrier density, within a narrow stability range near the ideal Zintl composition. 2013 Elsevier B.V. All rights reserved.

published proceedings

  • Journal of Alloys and Compounds

author list (cited authors)

  • Chen, J., Sirusi Arvij, A., Zheng, X., Rodriguez, S. Y., & Ross, J. H

publication date

  • January 1, 2014 11:11 AM