Calculation of paramagnetic susceptibilities and specific heats by density-functional-crystal-field theory: PrPd2X3 and NdPd2X3 (X=Al, Ga)

A variant of the self-interaction corrected local spin-density approximatio n has been implemented and applied to compute the crystal field parameters for PrPd2X3 and NdPd2X3 (X = Al, Ga). The parameters were in turn used to c alculate the crystal field states and levels, as well as the susceptibiliti es and specific heats of these compounds. Good agreement with available exp erimental data is found, at variance with results on the isostructural comp ound UPd2Al3 reported earlier. The anisotropic susceptibility is predicted for three of the considered compounds. [S0163-1829(99)02232-8].