dc.creator | Chen, Jing-Han | |
dc.creator | Sirusi Arvij, Ali | |
dc.creator | Zheng, Xiang | |
dc.creator | Rodriguez, Sergio Y. | |
dc.creator | Ross, Joseph H. Jr. | |
dc.date.accessioned | 2016-01-14T02:26:41Z | |
dc.date.available | 2016-01-14T02:26:41Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | J. Alloys Compd. 593, 261 (2014) | en |
dc.identifier.uri | https://hdl.handle.net/1969.1/156030 | |
dc.description.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. | en |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.title | NMR and Computational Study of Ba8CuxGe46-x clathrate semiconductors | en |
dc.type | Article | en |
local.department | Physics and Astronomy | en |
dc.identifier.doi | 10.1016/j.jallcom.2014.01.034 | |