Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1611989 | Journal of Alloys and Compounds | 2014 | 6 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Jing-Han Chen, Ali Sirusi Arvij, Xiang Zheng, Sergio Y. Rodriguez, Joseph H. Jr.,