Muon sites and hyperfine fields in La2CuO4

Abstract The local electronic structure of La 2 CuO 4 has been determined using first-principles cluster procedures. Spin polarized calculations with the density functional method with generalized gradient corrections to the correlation functionals have been performed for various clusters containing up to nine copper atoms. The resulting electric field gradients and magnetic hyperfine coupling parameters are in good agreement with experiment. We then have extended the clusters by inclusion of a hydrogen (muon) at various selected sites and have determined the total energy allowing for lattice relaxation of neighboring atoms. The hyperfine fields at the muon transferred from the copper ions have been evaluated. The results are compared with those at previously suggested muon sites.