Gopinath, C. S. ; Nirmala, R. ; Subramanian, S. (1991) WHMO calculations on CuO clusters of YBa2Cu3O7-x: correlation between Tc, structure, oxygen stoichiometry and highest occupied molecular orbital energy Physica C: Superconductivity, 177 (1-3). pp. 27-35. ISSN 0921-4534
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0921-4534(91)90292-7
Abstract
WHMO calculations of reasonably big CuO clusters, namely, Cu12O−4233 and Cu9O−4632 are used to investigate the correlation between highest occupied molecular orbital (HOMO) energy and Tc. We observe excellent correlations between HOMO energy and oxygen stoichiometry and in turn Tc and structure. It is demonstrated that CuO2 planes are essential for superconductivity for the YBa2Cu3O7-x system. Fe3+, Zn2+ and Ni2+ doped CuO clusters are also investigated, and a good correlation between HOMO energy and oxygen stoichiometry is observed. Site preference of the dopants is also analyzed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 61746 |
| Deposited On: | 15 Sep 2011 12:03 |
| Last Modified: | 15 Sep 2011 12:03 |
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