Phenomenological Modeling of Photoemission Spectra in Strongly Correlated Electron Systems

A phenomenological approach is presented that allows one to model, and thereby interpret, photoemission spectra of strongly correlated electron systems. A simple analytical formula for the self-energy is proposed. This self-energy describes both coherent and incoherent parts of the spectrum (quasiparticle and Hubbard peaks, respectively). Free parameters in the expression are determined by fitting the density of states to experimental photoemission data. An explicit fitting is presented for the La$_{1-x}$Sr$_x$TiO$_3$ system with $0.08 \le x \le 0.38$. In general, our phenomenological approach provides information on the effective mass, the Hubbard interaction, and the spectral weight distribution in different parts of the spectrum. Limitations of this approach are also discussed.Comment: 13 pages, 4 figures, IJMPB style (included

Correlation Strength, Gaps and Particle-Hole Asymmetry in High-Tc Cuprates: a Dynamical Mean Field Study of the Three-Band Copper-Oxide Model

The three-band model relevant to high temperature copper-oxide superconductors is solved using single-site dynamical mean field theory and a tight-binding parametrization of the copper and oxygen bands. For a band filling of one hole per unit cell the metal/charge-transfer-insulator phase diagram is determined. The electron spectral function, optical conductivity and quasiparticle mass enhancement are computed as functions of electron and hole doping for parameters such that the corresponding to the paramagnetic metal and charge-transfer insulator sides of the one hole per cell phase diagram. The optical conductivity is computed using the Peierls phase approximation for the optical matrix elements. The calculation includes the physics of "Zhang-Rice singlets". The effects of antiferromagnetism on the magnitude of the gap and the relation between correlation strength and doping-induced changes in state density are determined. Three band and one band models are compared. The two models are found to yield quantitatively consistent results for all energies less than about 4eV, including energies in the vicinity of the charge-transfer gap. Parameters on the insulating side of the metal/charge-transfer insulator phase boundary lead to gaps which are too large and near-gap conductivities which are too small relative to data. The results place the cuprates clearly in the intermediate correlation regime, on the paramagnetic metal side of the metal/charge-transfer insulator phase boundary.Comment: 9 pages, 6 figures. accepted by Phys. Rev.

Electronic Raman scattering in a multiband model for cuprate superconductors

Charge-charge, current-current and Raman correlation functions are derived in a consistent way using the unified response theory. The theory is based on the improved description of the conduction electron coupling to the external electromagnetic fields, distinguishing further the direct and indirect (assisted) scattering on the quasi-static disorder. The two scattering channels are distinguished in terms of the energy and momentum conservation laws. The theory is illustrated on the Emery three-band model for the normal state of the underdoped high-$T_c$ cuprates which includes the incoherent electron scattering on the disorder associated with the quasi-static fluctuations around the static antiferromagnetic (AF) ordering. It is shown, for the first time consistently, that the incoherent indirect processes dominate the low-frequency part of the Raman spectra, while the long-range screening which is dynamic removes the long-range forces in the $A_{1g}$ channel. In the mid-infrared frequency range the coherent AF processes are dominant. In contrast to the nonresonant $B_{1g}$ response, which is large by itself, the resonant interband transitions enhance both the $A_{1g}$ and $B_{1g}$ Raman spectra to comparable values, in good agreement with experimental observation. It is further argued that the AF correlations give rise to the mid-infrared peak in the $B_{1g}$ Raman spectrum, accompanied by a similar peak in the optical conductivity. The doping behavior of these peaks is shown to be correlated with the linear doping dependence of the Hall number, as observed in all underdoped high-$T_c$ compounds.Comment: 18 pages, 14 figures; to appear in Phys. Rev.

The Cerium volume collapse: Results from the LDA+DMFT approach

The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the Ce energy, spectrum, and double occupancy as a function of volume. At low temperatures, the correlation energy exhibits an anomalous region of negative curvature which drives the system towards a thermodynamic instability, i.e., the $\gamma$-to-$\alpha$ volume collapse, consistent with experiment. The connection of the energetic with the spectral evolution shows that the physical origin of the energy anomaly and, thus, the volume collapse is the appearance of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid growth in the double occupancy.Comment: 4 pages, 3 figure

Dynamical Mean-Field Theory and Its Applications to Real Materials

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme for the ab initio investigation of correlated electron materials. The set-up of this approach and its application to materials such as (Sr,Ca)VO_3, V_2O_3, and Cerium is discussed. The calculated spectra are compared with the spectroscopically measured electronic excitation spectra. The surprising similarity between the spectra of the single-impurity Anderson model and of correlated bulk materials is also addressed.Comment: 20 pages, 9 figures, invited paper for the JPSJ Special Issue "Kondo Effect - 40 Years after the Discovery"; final version, references adde

Plaquette operators used in the rigorous study of ground-states of the Periodic Anderson Model in D=2D = 2 dimensions

The derivation procedure of exact ground-states for the periodic Anderson model (PAM) in restricted regions of the parameter space and D=2 dimensions using plaquette operators is presented in detail. Using this procedure, we are reporting for the first time exact ground-states for PAM in 2D and finite value of the interaction, whose presence do not require the next to nearest neighbor extension terms in the Hamiltonian. In order to do this, a completely new type of plaquette operator is introduced for PAM, based on which a new localized phase is deduced whose physical properties are analyzed in detail. The obtained results provide exact theoretical data which can be used for the understanding of system properties leading to metal-insulator transitions, strongly debated in recent publications in the frame of PAM. In the described case, the lost of the localization character is connected to the break-down of the long-range density-density correlations rather than Kondo physics.Comment: 34 pages, 5 figure

Heavy Quasi-Particle in the Two-Orbital Hubbard Model

The two-orbital Hubbard model with the Hund coupling is investigated in a metallic phase close to the Mott insulator. We calculate the one-particle spectral function and the optical conductivity within dynamical mean field theory, for which the effective impurity problem is solved by using the non-crossing approximation. For a metallic system close to quarter filling, a heavy quasi-particle band is formed by the Hubbard interaction, the effective mass of which is not so sensitive to the orbital splitting and the Hund coupling. In contrast, a heavy quasi-particle band near half filling disappears in the presence of the orbital splitting, but is induced again by the introduction of the Hund coupling, resulting in a different type of heavy quasi-particles.Comment: 6page, 7eps figures, to appear in J. Phys. Soc. Jp

The electronic structure of the heavy fermion metal LiV2O4LiV_2O_4

The electronic structure of the first reported heavy fermion compound without f-electrons LiV_2O_4 was studied by an ab-initio calculation method. In the result of the trigonal splitting and d-d Coulomb interaction one electron of the $d^{1.5}$ configuration of V ion is localized and the rest partially fills a relatively broad conduction band. The effective Anderson impurity model was solved by Non-Crossing-Approximation method, leading to an estimation for the single-site Kondo energy scale T_K. Then, we show how the so-called exhaustion phenomenon of Nozi\`eres for the Kondo lattice leads to a remarkable decrease of the heavy-fermion (or coherence) energy scale $T_{coh}\equiv {T_K}^2/D$ (D is the typical bandwidth), comparable to the experimental result.Comment: 4 pages, RevTeX; 3 figures in format .eps. submitted to PR

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

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.Comment: 7 pages, 4 figure

Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals

We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this approach the local exchange-correlation portion of electron-electron interaction is excluded from self consistent LDA calculations for strongly correlated electronic shells, e.g. d-states of transition metal compounds. Then the corresponding double counting term in LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit - FLL) form of the Hubbard model interaction term. We present the results of extensive LDA'+DMFT calculations of densities of states, spectral densities and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in paramagnetic phase: charge transfer insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems LDA'+DMFT qualitatively improves the conventional LDA+DMFT results with FLL type of double counting, where CoO and NiO were obtained to be metals. We also include in our calculations transition metal 4s-states located near the Fermi level missed in previous LDA+DMFT studies of these monooxides. General agreement with optical and X-ray experiments is obtained. For strongly correlated metals LDA$^\prime$+DMFT results agree well with earlier LDA+DMFT calculations and existing experiments. However, in general LDA'+DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen states positions, as compared to the conventional LDA+DMFT.Comment: 13 pages, 11 figures, 1 table. In v2 there some additional clarifications are include