arXiv subjects

G. Kotliar

Publications and source records attributed to G. Kotliar.

At least 127 records · Page 7Linked to original sources

arXiv2004

Dynamical correlations in multiorbital Hubbard models: Fluctuation-exchange approximations

We study the two band degenerate Hubbard model using the Fluctuation Exchange approximation (FLEX) method and compare the results with Quantum Monte-Carlo calculations. Both the self-consistent and the non-self-consistent versions of the FLEX scheme are investigated. We find that, contrary to the one band case, in the multiband case, good agreement with the Quantum Monte-Carlo results is obtained within the electron-electron T-matrix approximation using the full renormalization of the one-particle propagators. The crossover to strong coupling and the formation of satellites is more clearly visible in the non-self-consistent scheme. Finally we discuss the behavior of the FLEX for higher orbital degeneracy.

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arXiv2004

Dynamical Breakup of the Fermi Surface in a doped Mott Insulator

The evolution from an anomalous metallic phase to a Mott insulator within the two-dimensional Hubbard model is investigated by means of the Cellular Dynamical Mean-Field Theory. We show that the density-driven Mott metal-insulator transition is approached in a non-uniform way in different regions of the momentum space. This gives rise to a breakup of the Fermi surface and to the formation of hot and cold regions, whose position depends on the hole or electron like nature of the carriers in the system.

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arXiv2004

Interpolative Approach for Solving the Anderson Impurity Model

A rational representation for the self--energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, positions of the Hubbard bands as well as the value of quasiparticle residue are used to establish the equations for the coefficients of the interpolation. We employ two fast techniques, the slave--boson mean--field and the Hubbard I approximations to determine the functional dependence of the coefficients on doping, degeneracy and the strength of the interaction. The obtained spectral functions and self--energies are in good agreement with the results of numerically exact quantum Monte Carlo method.

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arXiv2004

Electronic Structure and Magnetic Properties of Solids

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

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arXiv2004

Calculations of Optical Properties in Strongly Correlated Materials

We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations. Numerically tractable equations for optical conductivity, which show a correct non-interacting limit, are derived. Illustration of the method is given by computing optical properties of the doped Mott insulator La_{1-x}Sr_xTiO_3.

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arXiv2004

Towards realistic electronic structure calculations of strongly correlated electron systems

We review some aspects of the realistic implementation of the dynamical mean-field method. We extend the techniques introduced in Ref.[A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996)] to include the calculations of transport coefficients. The approach is illustrated on La_{1-x}Sr_xTiO_3 material undergoing a density driven Mott transition.

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arXiv2004

Electronic structure and magnetic anisotropy of CrO_2

The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the local spin density approximation (LSDA) as well as using the LSDA+U method. It is shown that the corresponding low--temperature experimental data are best fitted without accounting for the Hubbard U corrections. We conclude that the ordered phase of CrO$_2 is weakly correlated.

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arXiv2004

Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model

The one-dimensional Hubbard model is investigated by means of two different cluster schemes suited to introduce short-range spatial correlations beyond the single-site Dynamical Mean-Field Theory, namely the Cluster-Dynamical Mean-Field Theory and its periodized version. It is shown that both cluster schemes are able to describe with extreme accuracy the evolution of the density as a function of the chemical potential from the Mott insulator to the metallic state. Using exact diagonalization to solve the cluster impurity model, we discuss the role of the truncation of the Hilbert space of the bath, and propose an algorithm that gives higher weights to the low frequency hybridization matrix elements and improves the speed of the convergence of the algorithm.

cond-mat.str-el↗

arXiv2004

Exponential Convergence of Cellular Dynamical Mean Field Theory: Reply to the comment by K. Aryanpour, Th. Maier and M. Jarrell (cond-mat/0301460)

We reply to the comment by K. Aryanpour, Th. Maier and M. Jarrell (cond-mat/0301460) on our paper (Phys. Rev. B {\bf 65} 155112 (2002)). We demonstrate using general arguments and explicit examples that whenever the correlation length is finite, local observables converge exponentially fast in the cluster size, $L_{c}$, within Cellular Dynamical Mean Field Theory (CDMFT). This is a faster rate of convergence than the $1/L_{c}^{2}$ behavior of the Dynamical Cluster approximation (DCA) thus refuting the central assertion of their comment.

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arXiv2004

Temperature dependent transport of correlated disordered electrons: elastic vs. inelastic scattering

Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely dominated by inelastic electron-electron scattering. This conclusion is valid in the strong coupling limit, where the disorder, the correlations and the Fermi energy are all comparable, as in many materials near the metal-insulator transition.

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arXiv2004

Frequency-dependent local interactions and low-energy effective models from electronic structure calculations

We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW approximation. We derive an expression for the frequency-dependent U and show that its high frequency part has significant influence on the spectral functions. We propose a scheme for taking into account the energy dependence of U, so that a model with an energy-independent local interaction can still be used for low-energy properties.

cond-mat.str-el↗

arXiv2004

Interpolative Approach for Solving Quantum Impurity Model Based on the Slave--Boson Mean--Field Approximation

A rational representation for the self-energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, high--frequency moments and the value of quasiparticle residue are used to establish the equations for the coefficients of the interpolation. We test two fast techniques, the slave--boson mean--field and the Hubbard I approximation to determine the coefficients. The obtained self--energies are compared with the results of numerically exact Quantum Monte Carlo method. We find that using the slave--boson mean--field approach we can construct an accurate self--energy for all frequencies via the proposed interpolation procedure.

cond-mat.str-el↗

arXiv2003

The Role of hybridization in NaxCoO2 and the Effect of Hydration

Density functional theory (DFT) within the local density approximation (LDA) is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3, which was recently found to be superconducting1. Comparing the LDA charge density of CoO2 and the Na doped phases indicates that doping does not simply add electrons to the t2g states. In fact, the electron added in the t2g state is dressed by hole density in the eg state and electron density in the oxygen states via rehybridization. In order to fully understand this phenomenon, a simple extension of the Hubbard Hamiltonian is proposed and solved using the dynamical mean-field theory (DMFT). This simple model confirms that the rehybridization is driven by a competition between the on-site coulomb interaction and the hybridization. In addition, we find that the presence of eg-oxygen hybridization effectively screens the low energy excitations. To address the role that water plays in creating the superconducting state, we compare the LDA band structure of Na1/3CoO2 and its hydrated counterpart. This demonstrates that hydration does cause the electronic structure to become more two-dimensional.

cond-mat.str-el↗

arXiv2003

Non-local Coulomb interactions and metal-insulator transition in Ti$_2$O$_3$: a cluster LDA+DMFT approach

We present an ab initio quantum theory of the metal-insulator transition in Ti$_2$O$_3$. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot reproduce a low temperature insulating phase for any reasonable values of the Coulomb interaction. We show that the non-local Coulomb interactions and the strong chemical bonding within Ti-Ti pair is the origin of the small gap insulating ground state of Ti$_2$O$_3$.

cond-mat.str-el↗

arXiv2003

Cluster Dynamical Mean Field analysis of the Mott transition

We investigate the Mott transition using a cluster extension of dynamical mean field theory (DMFT). In the absence of frustration we find no evidence for a finite temperature Mott transition. Instead, in a frustrated model, we observe signatures of a finite temperature Mott critical point in agreement with experimental studies of kappa-organics and with single site DMFT. As the Mott transition is approached, a clear momentum dependence of the electron lifetime develops on the Fermi surface with the formation of cold regions along the diagonal direction of the Brillouin zone. Furthermore the variation of the effective mass is no longer equal to the inverse of the quasi particle residue, as in DMFT, and is reduced approaching the Mott transition.

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arXiv2003

Spectral Density Functionals for Electronic Structure Calculations

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we have a variety of notions of locality in our formulation, our method is manifestly basis--set dependent. However, it produces the exact total energy and local excitational spectrum provided that the exact functional is extremized. The self--energy of the theory appears as an auxiliary mass operator similar to the introduction of the ground--state Kohn--Sham potential in density functional theory. It is automatically short--ranged in the same region of Hilbert space which defines the local Green function. We exploit this property to find good approximations to the functional. For example, if electronic self--energy is known to be local in some portion of Hilbert space, a good approximation to the functional is provided by the corresponding local dynamical mean--field theory. A simplified implementation of the theory is described based on the linear muffin--tin orbital method widely used in electronic strucure calculations. We demonstrate the power of the approach on the long--standing problem of the anomalous volume expansion of metallic plutonium.

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arXiv2003

Cluster Dynamical Mean Field Theories

Cluster Dynamical Mean Field Theories are analyzed in terms of their semiclassical limit and their causality properties, and a translation invariant formulation of the cellular dynamical mean field theory, PCDMFT, is presented. The semiclassical limit of the cluster methods is analyzed by applying them to the Falikov-Kimball model in the limit of infinite Hubbard interaction U where they map to different classical cluster schemes for the Ising model. Furthermore the Cutkosky-t'Hooft-Veltman cutting equations are generalized and derived for non translation invariant systems using the Schwinger-Keldysh formalism. This provides a general setting to discuss causality properties of cluster methods. To illustrate the method, we prove that PCDMFT is causal while the nested cluster schemes (NCS) in general and the pair scheme in particular are not. Constraints on further extension of these schemes are discussed.

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arXiv2003

Disorder Screening in Strongly Correlated Systems

Electron-electron interactions generally reduce the low temperature resistivity due to the screening of the impurity potential by the electron gas. In the weak-coupling limit, the magnitude of this screening effect is determined by the thermodynamic compressibility which is proportional to the inverse screening length. We show that when strong correlations are present, although the compressibility is reduced, the screening effect is nevertheless strongly enhanced. This phenomenon is traced to the same non-perturbative Kondo-like processes that lead to strong mass enhancements, but which are absent in weak coupling approaches. We predict metallicity to be strongly stabilized in an intermediate regime where the interactions and the disorder are of comparable magnitude.

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