Results of local density calculations of the electronic structure for vacancy-ordered YBa2Cu306.5 using the highly precise fullpotential linearized augmented-plane-wave (FLAPW) method are presented. For a model structure of the vacancy-ordering in YBa2Cu3Or.5 with a "full-and empty-chain" configurat
Oxygen ordering and plane-to-chain electron transfer in YBa2Cu3O7−δ
✍ Scribed by Jeremy K. Burdett
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 782 KB
- Volume
- 191
- Category
- Article
- ISSN
- 0921-4534
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✦ Synopsis
A microscopic model is described which is able to reproduce the observed dependence of T¢ on oxygen stoichiometry for the 123 superconductor YBa2Cu3OT_~. The approach provides a way of estimating the electron hole concentration at the planar copper sites and makes use of the expected location of the d orbital energy levels of copper atoms in various coordination geometries. There are two important features. The fwst is that the presence of isolated oxygen vacancies in a CuO3 chain leads to the generation of excess holes in the x 2-y2 band of the planar copper atoms. Such an effect leads to the 90 K plateau and that part of the 60 K plateau for t~> 0.5. The second is the ineffectiveness of short chains in plane-to-chain charge transfer. This is responsible for the 60 K plateau for t~ < 0.5, and gives insight into to the time-dependent behavior of T¢ for rapidly quenched samples.
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