✦ LIBER ✦
Xα-SW calculations of the electronic structure and magnetic properties of exchange-coupled transition-metal clusters. Cu(II) dimers as models for CuO2 layers in high-Tc superconductors
✍ Scribed by Alessandro Bencini; Dante Gatteschi
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 418 KB
- Volume
- 156
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The X~U-SW-VB model has been applied to compute the singlet-triplet separation in the model complex [ (OH),Cu(p-0 )Cu( OH),] 6-whose geometric and bonding parameters were fixed at the values observed in the crystal strncture of YBaZCu#_v.
The calculations show that a strong antiferromagnetic interaction is operative between the copper centers modulated by the px orbitals of the bridging oxygen. The computed UV-visible electronic transitions are in agreement with spectra observed for high-T, superconductors.