Abstract
We have employed first principles calculations to study the electronicstructure and the implications for the magnetic properties ofNa2CuP2O7. Using the self-consistent tight-binding linearized muffin-tin orbital method and theNth-order muffin-tin orbital downfolding method, we have calculated thevarious intrachain and interchain hopping parameters between the magneticCu2+ ions. Ourcalculations for Na2CuP2O7 reveal dominant intrachain hopping, but in contrast to the typical quantum spin chainsthe interchain hoppings are not negligible. The Wannier function plot of the Cudx2−y2 orbitals shows that the exchange interactions are primarilymediated by the oxygens and the distance between the oxygens inNa2CuP2O7 is favorable for both intrachain and interchain interactions, suggesting the inapplicability ofthe one-dimensional Heisenberg model for this system, in agreement with recentexperimental results.
Published Version
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