- View All
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.
Journal of Alloys and Compounds
author list (cited authors)
Chen, J., Sirusi Arvij, A., Zheng, X., Rodriguez, S. Y., & Ross, J. H