Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 244, Issue 9, Pages 3168-3177Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200642512
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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.
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