Anisotropic p-f mixing mechanism explaining anomalous magnetic properties in Ce monopnictides. II. Crystal-field splitting in rare-earth pnictides

Abstract

For pt.I see ibid., vol.18, p.2697 (1985). The crystal-field splittings in CeP, PrP and NdP are calculated by considering the point-charge Coulomb interaction, the intra-atomic d-f Coulomb interaction, and the p-f and d-f mixings. The p-f mixing mechanisms, not only between the occupied 4f states and the conduction bands, but also between the unoccupied 4f states and the valence bands make an important contribution to the crystal-field splitting. The fact that the crystal-field potential in CeP is smaller than those in PrP and NdP is due to the occupied 4f level in CeP being shallower. The values of the Slater-Koster integrals (pf sigma ) and (pf pi ), are determined uniquely from the crystal-field fitting for PrP and NdP.