Hyperfine magnetic fields of Nd trivalent ions in NdGaO3 tetragonal Perovskite

Abstract

A new formulation based on fractional parentage method is developed in order to account for orbital and spin current densities of rare earth (RE) f-electron shells as well as the consequently resulting magnetic hyperfine field (HMF). We have derived multipole expansions of spin and orbital current densities in terms of vector spherical harmonics.  Orbital and spin contributions to HMF were subsequently calculated for ground states of Nd³⁺ free ion and Nd³⁺ ion subjected to hypothetical octahedral crystal fields (CF). The validity of the model was tested through calculating the HMF's of Nd³⁺ atoms in NdGaO₃ tetragonal perovskite crystal, where, the results obtained for total HMF therein were in good agreement with result obtained using DFT based ab initio approach.