NMR and Computational Study of Ba 8 Cu x Ge 46-x clathrate semiconductors

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

J. Alloys Compd. 593, 261 (2014)

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.

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