The spectral and magnetic properties of $α$- and $γ$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation

Details The spectral and magnetic properties of $α$- and $γ$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation The spectral and magnetic properties of $α$- and $γ$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation

2001-01-18

arxiv.org/abs/cond-mat/0101280v1

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.87.276403

We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic states, i.e. correlated f-states and non-correlated s-, p- and d-states. The strong local correlations (Coulomb interaction) among the f-states lead to typical many-body resonances in the partial f-density, such as lower and upper Hubbard band. Additionally the well known Kondo resonance is observed. The s-, p- and d-densities show small to mediate renormalization effects due to hybridization. We observe different Kondo temperatures for $\alpha$- and $\gamma$-Ce ($T_{K,\alpha}\approx 1000 K$ and $T_{K,\gamma}\approx 30 K$), due to strong volume dependence of the effective hybridization strength for the localized f-electrons. Finally we compare our results with a variety of experimental data, i.e. from photoemission spectroscopy (PES), inverse photoemission spectroscopy (BIS), resonant inverse photoemission spectroscopy (RIPES) and magnetic susceptibility measurements.

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