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We have employed first principles calculations to study the electronicstructure and magnetic properties of the low-dimensional phosphates,Ba2Cu(PO4)2 and Sr2Cu(PO4)2. Using the self-consistent tight-binding lin-earized muffin-tin orbital method and the Nth order muffin-tin orbital method,we have calculated the various intrachain as well as the interchain hoppingparameters between the magnetic ions Cu2+ for both the com- pounds. We findthat the nearest-neighbor intrachain hopping t is the dominant interactionsuggesting the compounds to be indeed one dimensional. Our analysis of the banddispersion, orbital projected band struc- tures, and the hopping parametersconfirms that the Cu2+-Cu2+ super-super exchange interaction takes place alongthe crystallographic b direction mediated by O-P-O. We have also analyzed indetail the origin of short-range exchange interaction for these systems. Our abinitio estimate of the ratio of the exchange inter- action of Sr2Cu(PO4)2 tothat of Ba2Cu(PO4)2 compares excellently with available experimental results.

Electronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2