Magnetic properties of paramagnetically doped crystals Fe3+, Nd3+ and Ho3+ in various compounds

Abstract

Abstract In this work we calculate the energy levels, wave functions and transition probabilities for a number of compounds whose crystal field parameters have been determined. We introduce a convergence criterion in the diagonalization of the Hamilton matrices dependent upon a self consistency test on the eigenvectors. This assures us of numerically accurate wave functions. First we calculated energy level and susceptibility differences in (Nd 3+ )PbMoO 4 dependent on the multiplicative constants θ n , used with the published A l m to determine the crystal field parameters B l m , ( B l m = θ n A l M ). Calculated energy levels as a function of external magnetic field strength and orientation are compared with experimental results for three different sets of published crystal field parameters, B l m , for (Fe 3+ )TiO 2 . The ground state energy levels, and wave functions, have been calculated for the non-Kramers Ho 3+ ion in the crystals PbMoO 4 , LaCl 3 and HoCl 3 . Easily distinguishable variations in the temperature dependence of the X zz component of the susceptibility are found as a function of the host crystal. It is pointed out that susceptibility calculations, based upon measured crystal field parameters, in conjunction with subsequent susceptibility measurements, provide a good check on the validity of the crystal field parameters.