Crystal field parameters of praseodymium in oxides

The crystal field parameters of the Pr4+ ion in PrO2 and PrBaO3 are calculated using the density of states projected on the 4f states of the Pr4+ ion. The orbital-dependent potential is used and the procedure involves an adjustable parameter 4 that determines the relative position of the center of the 4f levels. 4 can be estimated using the LDA + U method. For reasonable values of Delta(f) the calculated crystal field parameters give a splitting close to the one observed. It is shown that the hybridization of the 4f states is important.