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Electric-field gradients in YBa2Cu3O7: Discrepancy between experimental and local-density-approximation charge distributions.

Local-density-approximation (LDA) -based calculations of electric-field gradients (EFG's) for YBa 2 Cu 3 O 7 using an extendedd linearized-augmented-plane-wave method are reported. This extended method controls errors that might arise from extended core states on the Y ions of linearization of the marrow 3p states. The calculated EFG's agree well with experiment except for the plane Cu site