Theory of location and associated hyperfine properties of the positive muon in La2CuO4

The current understanding regarding the location of the positive muon, which is a valuable tool for probing the magnetic properties of copper oxide superconducting systems, will be reviewed for La₂CuO₄. The results of our present investigations by the Unrestricted Hartree-Fock Cluster procedure, which leads to a location for the muon of about 1.08 Å away from an apical oxygen and with the O-⁺ direction making an angle of 25° with the O-Cu direction, will be discussed, including the magnitude and direction of the hyperfine field obtained from the calculated wave functions. These latter results, which are in reasonable agreement with earlier muon spin rotation data in powdered samples and recent data in single crystals, show the importance of including the local contact and dipolar contributions to the hyperfine field associated with the unpaired electron spin distribution in the neighborhood of the muon. Possible additional factors besides those included here, that will involve substantial computational efforts but could lead to a bridging of the remaining quantitative differences with experimental hyperfine data, will be discussed.