Structural stability of ternary C22-Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22-Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

Abstract : The crystal and electronic structures, and the thermodynamic properties of Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe2P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both electronic and size effects allow to explain the stability of the ternary Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds.
Type de document :
Article dans une revue
Journal of Solid State Chemistry, Elsevier, 2013, 205, pp.217-224. 〈10.1016/j.jssc.2013.07.017〉
Domaine :
Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-00926750
Contributeur : Jean-Claude Tedenac <>
Soumis le : vendredi 10 janvier 2014 - 11:00:08
Dernière modification le : mardi 15 mai 2018 - 13:31:32

Identifiants

Citation

Colinet Catherine, Jean-Claude Crivello, Jean-Claude Tedenac. Structural stability of ternary C22-Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22-Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds. Journal of Solid State Chemistry, Elsevier, 2013, 205, pp.217-224. 〈10.1016/j.jssc.2013.07.017〉. 〈hal-00926750〉

Partager

Métriques

Consultations de la notice

211