Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7−xTex
Year: 2008
Type: article
Abstract: Band structure calculations based on the KKR-CPA method have been undertaken on the Mo 3 Sb 7− x Te x and Re 3 As 7− x Ge x systems as well as neutron diffraction analysis on the polycrystalline Mo 3 Sb 7 and Mo 3 Sb 5.4 Te 1.6 compounds. Both results strongly suggest that the Te atoms are located only on the 12 d 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 Mo 3 Sb 7− x Te x 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.
Source: Chemistry of Materials
DOI: 10.1021/cm801560n
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2022352143