Muon Sites Estimation in La2CuO4 and A New Vanadium Cluster Compound, V4S9Br4, using Electronic and Nuclear Dipole Field Calculations

A new positive muon position in La2CuO4 is suggested from electronic and nuclear dipoles simulations. The muon site was found to be close to the center of a triangle plane of the CuO6 octahedral that was formed by the apical and two in-plane oxygen. The magnetic moment of the Cu spin was estimated to be 0.66 mu(B)/Cu in order to optimize the muon site. We also applied out method to the new vanadium compound, V4S9Br4, in which four muon sites were observed in a magnetically ordered state.