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Persistent URL http://purl.org/net/epubs/work/50012
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Record Id 50012
Title Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7-xTex
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.
Keywords Materials , Chemistry , thermoelectric , power generation
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Language English (EN)
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Journal Article Chem Mater 20, no. 20 (2008): 6556-6561. doi:10.1021/cm801560n 2008