Abstract
In this paper we present local spin density (LSD) calculations for La2CuO4 and YBa2Cu3O6. We find both La2CuO4 and YBa2Cu3O6 to be anti-ferro-magnetic semi-metals with a very small of nearly non-existent moment. The value of this moment depends on the Brillouin zone integration sampling and also on the angular momentum expansion of the Cu and O sites in the CuO2 layers. Expanding the Wigner-Seitz spheres by 10% or including the breathing mode failed to make La2CuO4 an anti-ferromagnetic semiconductor.
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