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

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

2005-03-29

arxiv.org/abs/cond-mat/0503675v3

Physics

Condensed Matter

Strongly Correlated Electrons

30pages, 18 figures

Scientific paper

10.1143/JPSJ.74.2517

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, $T_{\rm K}$, 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 $T_{\rm K}$. 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. $T_{\rm K}$ 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, $T_{\rm K}$ which is not so low is obtained because HI is enhanced just at the Fermi energy in the DMFT band.

Affiliated with

Also associated with

No associations

Rating

Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-161370