Szczegóły publikacji
Opis bibliograficzny
The electronic structure of ${M_{x}Mo_{6}Se_{8-\delta}}$ Chevrel phases with defects / J. TOBOŁA, P. Pecheur, H. Scherrer, S. KAPRZYK, Y. Ohta, Y. Matsumura // Journal of Physics : Condensed Matter ; ISSN 0953-8984 . — 2003 — vol. 15 no. 44 art. no. PII S0953-8984(03)65971-0, s. L655–L659. — Bibliogr. s. L659, Abstr.
Autorzy (6)
- AGHToboła Janusz Stefan
- Pecheur Pierre
- Scherrer Hubert
- AGHKaprzyk Stanisław
- Ohta Y.
- Matsumura Y.
Dane bibliometryczne
| ID BaDAP | 15857 |
|---|---|
| Data dodania do BaDAP | 2004-03-24 |
| DOI | 10.1088/0953-8984/15/44/L01 |
| Rok publikacji | 2003 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Physics-Condensed Matter |
Abstract
The electronic structure of defected MxMo6Se8-delta Chevrel phases (M = Ti, Sn and vacancy) is investigated with the KKR-CPA method. In all cases presented the Se vacancy does appear to behave as a double donor, filling some of the holes below the gap. From the computed densities of states the stability of the defects in these compounds can be understood through the presence of an energy gap near the Fermi level. Then it seems energetically favourable to fill the bonding holes at the valence band edge, which may tentatively explain why x > 1 in SnxMo6Se7.5 (x approximate to 1.2), and x < 1 in TixMo6Se7.5 (x &LE; 0.8). The low DOS at E-F corresponds well to the semi-metallic properties of the Ti0.8Mo6Se7.5 alloy, previously observed in resistivity experiments.
