An investigation of muon sites in YBa₂Cu₃O₆ by using Density Functional Theory

The electrostatic potential has been investigated in YBa₂Cu₃O₆ by applying the density functional theory in order to estimate possible muon sites. We found five minimum potential positions around the apical oxygen of the CuO₅ polyhedral. In addition to those, we also found another minimum potential position near the yttrium atom which is in between the CuO₂ layers. Those estimated positions are different from those suggested from previous μSR studies on the basis of the dipole-field estimation