Muon Sites Estimation in La2Cu04 and A New Vanadium Cluster Compound, V4S9Br4, using Electronic and Nuclear Dipole Field Calculations

Abstract A new positive muon position in La 2 CuO 4 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 CuO 6 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 μ B /Cu in order to optimize the muon site. We also applied our method to the new vanadium compound, V 4 S 9 Br 4 , in which four muon sites were observed in a magnetically ordered state.