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

Abstract

We have employed first principles calculations to study the electronic structure 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 hopping parameters between the magnetic ions Cu2+ for both the com- pounds. We find that the nearest-neighbor intrachain hopping t is the dominant interaction suggesting the compounds to be indeed one dimensional. Our analysis of the band dispersion, orbital projected band struc- tures, and the hopping parameters confirms that the Cu2+-Cu2+ super-super exchange interaction takes place along the crystallographic b direction mediated by O-P-O. We have also analyzed in detail the origin of short-range exchange interaction for these systems. Our ab initio estimate of the ratio of the exchange inter- action of Sr2Cu(PO4)2 to that of Ba2Cu(PO4)2 compares excellently with available experimental results.

arXiv comment6 pages, 4 figures

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• Experiments on Ladders Reveal a Complex Interplay between a Spin-Gapped Normal State and Superconductivity
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• Study of one-dimensional nature of (Sr,Ba)_2Cu(PO_4)_2 and BaCuP_2O_7 via 31P NMR
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• Contrasted role of disorder for magnetic properties in an original mixed valency iron Phosphate