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For the YBa 2 Cu 3 O 7 and YBa 2 Cu 3 O 6 systems ab initio Hartree-Fock cluster calculations have been performed using a self consistent Madelung potential for the rest of the crystal and periodic boundary conditions. Surprisingly the charge transferred (∼1.0 e) to the CuO 2 YCuO 2 subsystem and the charge distribution there show no...
The electric field strength at the sites of O(2) and O(3) was calculated for thin films of the high-T c superconductor YBa 2 Cu 3 O 7 , using the charge distribution obtained from an ab initio Hartree-Fock cluster calculation. The dependence of the electric field on the surface structure of the thin film is discussed.
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