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Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimatesof the magnetic coupling J and hopping parameters t of CaCu2O3. It is shown that this copper oxidecompound is best described as a quasi-one-dimensional spin chain with weak interchain interactions within andbetween the Cu2O3 planes. This magnetic structure is not reflected in the hopping parameters, since we find alarge interplane hopping. Hence, the use of the simple second-order expression that relates J, t, and the on-siterepulsion U sJ=−4t2 /Ud is not justified in all case

physical review b

Electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi><mml:msub><mml:mi mathvariant="normal">Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: Spin ladder versus one-dimensional spin chain

Electronic structure ofCaCu2O3: Spin ladder versus one-dimensional spin chain