Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce

Abstract

As a possible mechanism of the $\gamma -\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter- site electron correlations involving one localized 4f-electron and one conduction 5d-electron per atom. The model is used to calculate the crystal field of $\gamma$-Ce and the temperature evolution of the mean-field of $\alpha$-Ce. The formalism can be applied to crystals where quadrupolar ordering involves several electrons on the same site.

12 pages, 2 figures, 4 tables, submitted to Phys. Rev. B

References in corpus (4)

• The Cerium volume collapse: Results from the LDA+DMFT approach
• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation
• Infrared and optical spectroscopy of alpha and gamma-phase Ce
• Microscopic theory of quadrupolar ordering in TmTe

Cited by in corpus (6)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Puzzle of the gamma-alpha and other phase transitions in cerium
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• Suppression of the $\gamma -\alpha$ structural phase transition in $C{e}_{0.8}L{a}_{0.1}T{h}_{0.1}$ by large magnetic fields
• Ab initio prediction of magnetically dead layers in freestanding $\gamma$-Ce(111)
• Low-lying energy spectrum of the cerium dimer