Ab initio study of electronic and crystal structure of Mo<sub>3</sub>Sb<sub>7-x</sub>Te<sub>x</sub> from KKR-CPA calculations and neutron diffraction measurements - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemistry of Materials Année : 2008

Ab initio study of electronic and crystal structure of Mo3Sb7-xTex from KKR-CPA calculations and neutron diffraction measurements

Résumé

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 only located on the 12d crystallographic site while 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.
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hal-03998425 , version 1 (21-02-2023)

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Christophe Candolfi, Bertrand Lenoir, Anne Dauscher, Janusz Tobola, Simon Clarke, et al.. Ab initio study of electronic and crystal structure of Mo3Sb7-xTex from KKR-CPA calculations and neutron diffraction measurements. Chemistry of Materials, 2008, 20 (20), pp.6556-6561. ⟨10.1021/cm801560n⟩. ⟨hal-03998425⟩
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