- Sheng, Q.G., Cooper, Bernard R., Thevenot, J., and Kioussis, Nicholas G.
- There is a great change in the nature of the magnetic ordering on going from CeIn3, a local moment antiferromagnetic system, to CePb3, a heavy fermion itinerant antiferromagnetic system, both of which have Cu3Au crystal structure. We have applied ab initio electronic structure calculations, based on the linear-muffin-tin-orbital method, and a phenomenological theory of orbitally driven magnetic ordering, to study the effects of the band-f hybridization-induced interactions and the band-f exchange-induced interactions, pertinent to the magnetic behavior of these systems. The position of the Ce 4 f energy level relative to the Fermi energy and the intra-atomic Coulomb interaction are obtained from a sequence of three total-energy supercell calculations with two, one and zero f electrons in the Ce 4 f core. The calculations elucidate the origins in the electronic structure of the variation of the f-state resonance width characterizing the strength of the hybridization and the density of states at the Fermi energy characterizing the number and character of band states available for hybridization. We present results for the hybridization potential and the hybridization-induced exchange interactions on going from CeIn3 to CePb3, where the only obvious change is the addition of an anion p electron.
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