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| | Magnetic interactions and the co-operative Jahn-Teller effect in KCuF3 |
 | | For each system, the total energy difference between ferro- and antiferromagnetic states at the same geometry is ‘normalized’ to -1, and differences in the various components of the total energy between the two phases defined relative to this. |
 | | In the antiferromagnetic states, there is a spin polarization of the fluorine ion, since the spatial orbitals are no longer constrained to be orthogonal, and thus the exchange repulsion may be reduced by shifting alpha density towards the Cu ion with beta polarization, and vice versa. |
 | | For antiferromagnetic superexchange contacts, the lowering of kinetic energy is the dominant contribution, while in the equivalent ferromagnetic interaction in orbitally-ordered planes, the electron-nuclear repulsion predominates. |
| www.tcm.phy.cam.ac.uk /~mdt26/kcuf3/kcuf3.html (5319 words) |
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