Electronic structure and exchange interactions of the ladder vanadates CaV2O5 and MgV2O5.

Korotin M. A., Anisimov V. I., Sahadasgupta T., Dasgupta I.

Inst Met Phys Gsp 170 Ekaterinburg Russia
Max Planck Inst Festkorperforsch D-70569 Stuttgart Germany

We have performed ab initio calculations of the electronic structure and exchange couplings in the layered vanadates CaV2O5 and MgV2O5. On the basis of our results we provide a possible explanation of the unusual magnetic properties of these materials, in particular the large difference in spin gap between CaV205 and MgV2O5.

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Journal of Physics: Condensed Matter, 12 113-124, 2000.

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