Ab initio calculation of crystal field parameters in several RT/sub 5/ (R=rare earth; T=Co, Ni) compounds

摘要

Electronic structure of RNi/sub 5/ (R=Nd, Sm, Eu, Gd) and SmCo/sub 5/ compounds is calculated using the FLAPW method. The parameters of the effective crystal field Hamiltonian acting on 4f states of the rare-earth atom are then determined from time nonspherical part of the crystal potential.