ePubs

The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/50012
Record Status Checked
Record Id 50012
Title Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7-xTex
Contributors
Abstract Band structure calculations based on the KKR-CPA method have been undertaken on the Mo3Sb7-xTex and Re3As7-xGex systems as well as neutron diffraction analysis on the polycrystalline Mo3Sb7 and Mo3Sb5.4Te1.6 compounds. Both results strongly suggest that the Te atoms are located only on the 12d crystallographic site, whereas the Ge atoms are located on the 16f site as previously experimentally underlined from neutron diffraction study. From an electronic point of view, this site preference in the Mo3Sb7-xTex samples is well-supported by total energy estimation and is presumably related to the reduction of the overall valence p states of Te with respect to those of the 12d Sb site.
Organisation ISIS , POLARIS , STFC
Keywords Materials , Chemistry , thermoelectric , power generation
Funding Information
Related Research Object(s):
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Chem Mater 20, no. 20 (2008): 6556-6561. doi:10.1021/cm801560n 2008
Showing record 1 of 1
RCUK
Science and Technology Facilities Council Switchboard: 01793 442000