Local-density-functional approach to the isostructual γ-α Transition in cerium using the self-consistent linearized-augmented-plane-wave method

Warren E. Pickett, Arthur J Freeman, D. D. Koelling

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Abstract

The isostructural γ-α phase transition of Ce which occurs at 8 kbar has been studied by means of fully self-consistent (non-muffin-tin potential) linearized-augmented-plane-wave energy band calculations carried out for five different values of the lattice constant. In contradiction to the 4f electron promotional model of the transition, the results yield essentially one 4f electron to be occupied in each phase but with the 4f wave function somewhat less localized, and therefore more bandlike, in the "collapsed" α phase. A singly occupied 4f state is shown to be consistent with the available experimental data. These results strongly support the picture of a 4f localized itinerant transition at the γ-α transition and conflict with the promotional model in which some fraction of 4f electrons are transferred to the sd conduction bands. The weaker bonding of the 4f electrons, compared to that of the 6s-5d valence electrons, accounts for α-Ce appearing to have 3.5-3.7 bonding electrons in some respects. Calculation of the superconducting transition temperature Tc suggests that a small spin-fluctuation contribution detrimental to superconductivity is necessary to account for the very low value of Tc in α-Ce. Comparison with specific-heat data also suggests a spin-fluctuation contribution to the effective mass; susceptibility data point to a moderate exchange enhancement in α-Ce. We calculate a spin-susceptibility (toner) enhancement that increases with temperature, in agreement with experiment up to 150 K, and which tends to diverge at higher temperatures. Certain experiments are suggested which could help greatly in understanding further some important characteristics of the α phase.

Original languageEnglish
Pages (from-to)1266-1291
Number of pages26
JournalPhysical Review B
Volume23
Issue number3
DOIs
Publication statusPublished - 1981

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ASJC Scopus subject areas

  • Condensed Matter Physics

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