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cond-mat.str-el1997★ 81 cited
Heisenberg exchange enhancement by orbital relaxation in cuprate compounds
A. B. Van Oosten, R. Broer, W. C. Nieuwpoort
We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI ca…
cond-mat.str-el1997
Exchange in the linear cuprate antiferromagnets Sr2CuO3 and Ca2CuO3
A. B. van Oosten
Ab initio quantum chemical calculations of Heisenberg exchange in linear cuprate antiferromagnets are reported. For Sr2CuO3 I obtain Ja=-119 meV for the intrachain coupling and Jb=…