NMR and computational study of Ba8CuxGe46-x clathrate semiconductors Academic Article uri icon

abstract

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

citation count

  • 8

complete list of authors

  • Chen, Jing-Han||Arvij, Ali Sirusi||Zheng, Xiang||Rodriguez, Sergio Y||Ross, Joseph H Jr

publication date

  • April 2014