Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory

Abstract

The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^2$v', which includes the correct exchange process of the $f^1\to f^2$ virtual excitation as the vertex correction to the non-crossing approximation (NCA) for the $f^1\to f^0$ fluctuation. This method leads to the correct magnitude of the Kondo temperature, $T_{\mathrm{K}}$, and makes it possible to carry out quantitative DMFT calculation including the crystalline field (CF) and the spin-orbit (SO) splitting of the self-energy. The magnetic excitation spectra are also calculated to estimate $T_{\mathrm{K}}$. It is applied to Ce metal and CeSb at T=300 K as the first step. In Ce metal, the hybridization intensity (HI) just below the Fermi energy is reduced in the DMFT band. The photo-emission spectra (PES) have a conspicuous SO side peak, similar to that of experiments. $T_{\mathrm{K}}$ is estimated to be about 70 K in $\gamma$-Ce, while to be about 1700 K in $\alpha$-Ce. In CeSb, the double-peak-like structure of PES is reproduced. In addition, $T_{\mathrm{K}}$ which is not so low is obtained because HI is enhanced just at the Fermi energy in the DMFT band.

arXiv comment30pages, 18 figures

References in corpus (4)

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• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation
• Theory on the Stability of the Ferromagnetic Double Layer Structure and on the Peak Structure of the Magneto-Optical Spectra of CeSb

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• Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory
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• Unraveling the 4f electronic structures of cerium monopnictides
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• Band Calculations for Ce Compounds with AuCu${}_3$-type Crystal Structure on the basis of Dynamical Mean Field Theory II. - CeIn${}_3$ and CeSn${}_3$
• Band Calculations for Ce Compounds with AuCu${}_3$-type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd${}_3$ and CeRh${}_3$
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Finite f-Electron Bandwidth in a Heavy Fermion Model
• Exploring the exotic f states of prototype compounds CeSb and USb