We present an ab initio–based method which gives clear insight into the interplay between the band-f hybridization, the band-f Coulomb exchange, and the crystal-field interactions, as the degree of localization is varied across a series of strongly correlated cerium systems. The predictions for the ordered magnetic moments, magnetic structure, and ordering temperatures are in excellent agreement with experiment, including the occurrence of a moment collapse of non-Kondo origin. In contrast, spin- and orbitally polarized ab initio density functional calculations and local density approximation calculations fail to predict, even qualitatively, the trend of the unusual magnetic properties.
- Received 3 August 2000
- Published in the issue dated 1 November 2000
© 2000 The American Physical Society