The Kondo Resonance in Electron Spectroscopy

We present an ab initio based method which gives clear insight into the interplay between the hybridization, the coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly correlated cerium systems. The results for the ordered magnetic moments, magnetic structure, and ordering temperatures are in excellent agreement with experiment, including the occurence of a moment collapse of non-Kondo origin. In contrast, ...

We have investigated the formation of the Kondo resonance (KR) band and the hybridization gap (HG) in the heavy fermion compound CeCoGe2, using a combined approach of the density functional theory (DFT) and the dynamical mean field theory (DMFT). Low temperature (T) spec-tral functions show dispersive KR states, similarly to the recent experimental observation. During the evolution from the nonf conduction band state at high T to the dispersive KR band state at low T, which h...

We calculate the low-temperature spectral function of the symmetric single impurity Anderson model using a recently proposed dynamical exchange-correlation (xc) field formalism. The xc field, coupled to the one-particle Green's function, is obtained through analytic analysis and numerical extrapolation based on finite clusters. In the Kondo regime, the xc field consists of a complex constant term and a main quasiparticle-like oscillation term. The constant term represents the...

Strong angle-dependent intensity variations of the Fermi-level feature are observed in 4d - 4f resonant photoemission spectra of CePd$_3$(111), that reveal the periodicity of the lattice and largest intensity close to the Gamma points of the surface Brillouin zone. In the framework of a simplified periodic Anderson model the phenomena may quantitatively be described by a wave-vector dependence of the electron hopping matrix elements caused by Fermi-level crossings of non-4f-d...

We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the critical point. Using a formulation of the total energy as a functional of the local density and of the f-orbital local Green's functions, we perform dynamical mean-field theory calculations within a new implementation based on the multiple LMTO m...

Bulk-sensitive high-resolution Ce 4f spectra have been obtained from 3d $\to$ 4f resonance photoemission measurements on La$_{1-x}$Ce$_x$Al$_2$ and La$_{1-x}$Ce$_x$Ru$_2$ for $x = 0.0, 0.04, 1.0$. The 4f spectra of low-Kondo-temperature ($T_{K}$) (La,Ce)Al$_2$ are essentially identical except for a slight increase of the Kondo peak with $x$, which is consistent with a known increase of $T_{K}$ with $x$. In contrast, the 4f spectra of high-$T_{K}$ (La,Ce)Ru$_2$ show a Kondo-li...

We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field theory) approach. The effective impurity model arising in the DMFT is solved by using the spin-polarized T-matrix fluctuation-exchange (SPTF) solver for CeN compound, and the Hubbard I (HI) solver for CeP, CeAs, CeSb, and CeBi. For all the ...

The temperature-dependent evolution of the Kondo lattice is a long-standing topic of theoretical and experimental investigation and yet it lacks a truly microscopic description of the relation of the basic $f$-$d$ hybridization processes to the fundamental temperature scales of Kondo screening and Fermi-liquid lattice coherence. Here, the temperature-dependence of $f$-$d$ hybridized band dispersions and Fermi-energy $f$ spectral weight in the Kondo lattice system CeCoIn$_5$ i...

Using a novel approach to calculate optical properties of strongly correlated systems, we address the old question of the physical origin of the alpha to gamma transition in Ce. We find that the Kondo collapse model describes the optical data better than the Mott transition picture. Our results compare well with existing thin--film experiments. We predict the full temperature dependence of the optical spectra and find the development of a pseudogap around 0.6 eV in the vicini...

We study the Kondo alloy model on a square lattice using dynamical mean-field theory (DMFT) for Kondo substitution and disorder effects, together with static mean-field approximations. We computed and analyzed photoemission properties as a function of electronic filling $n_c$, Kondo impurity concentration $x$, and strength of Kondo temperature $T_K$. We provide a complete description of the Angle Resolved Photoemission Spectroscopy (ARPES) signals expected in the paramagnetic...