Abstract
LMTO-ASA self-consistent local spin density (LSD) functional calculations have been performed for CuO 2 planes which are found typically in the new high T c superconductors. The results show that in the LSD approximation, for two-electron doping of the planes, a magnetic transition occurs and stabilises. The local magnetic moment on copper atoms of the antiferromagnetic (CuO 2) 2− unit plane is ca. O.6 μ B while the (CuO 2) − plane is non-magnetic. For antiferromagnetic (CuO 2) 2− planes, there is a gap at around the Fermi energy and the system is semiconducting in agreement with experiment for La 2CuO 4-δ, YBa 2Cu 3O 6, etc. It is possible that the strongly related charge and spin-density fluctuations are responsible for the observed high transition temperature in the new superconductors.
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