Ab initio determination of exchange integrals and Neel temperature in the chain cuprates
Abstract
We report ab initio quantum chemical cluster calculations of the chain (Ja) and the largest interchain (Jb) Heisenberg exchange of the chain cuprates Ca2CuO3 and Sr2CuO3. We find that Ja is comparable to the in-plane J in layered cuprates and Ja/Jb ~250-400. Using recent theory we obtain close agreement with experiment for the staggered moments and the critical temperatures. This implies that TN does not depend on the third parameter Jc << Jb, and cannot be calculated using spin-wave theory. We propose an explanation for this interms of a 1D->2D cross-over.
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