Basis of strong change of hybridization-induced magnetic ordering between CeSb and CeTe

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Abstract
A sharp change in the nature of the magnetic ordering has been observed on going from CeSb to CeTe, both of which have NaC1 structures with a small decrease in lattice parameter. This is an interesting example of the way in which hybridization of partially delocalized f electrons with band electrons gives rise to highly unusual magnetic properties which show great chemical sensitivity. In the present paper we apply our previous ab initio treatment of hybridization‐induced effects to investigate this striking change in magnetic behavior. We have performed self‐consistent warped muffin‐tin LMTO band calculations treating the Ce 4f states as resonance states that are constrained to be localized. Compared to CeSb, the anion‐derived p bands in CeTe sink well below the Fermi energy, thus strongly changing the band‐f hybridization. We have calculated the hybridization dressing of the crystal‐field levels and the anisotropic two‐ion exchange interaction and compared them with those calculated for CeSb and with experiment. A strong decrease in the two‐ion interaction explains the drastic change in observed magnetic behavior between CeSb and CeTe.