Self-Consistent Analysis of Hole Doped YBa2Cu3O7 by Density-Functional Pseudopotential Band Calculation
The electronic structure of YBa2Cu3O7 is examined using the density- functional mixed-basis pseudopotential approach. The energy dispersion coincides with spectroscopic data. When one hole is additionally doped per unit cell, it is distributed in the CuO chain and in the BaO plane. The second hole is distributed in the CuO2 and BaO planes. These states are different from the states below the Fermi level of undoped YBa2Cu3O7, violating the rigid band picture.
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