arXiv subjects

G. Kotliar

Publications and source records attributed to G. Kotliar.

At least 145 records · Page 8Linked to original sources

arXiv2002

Spectral density functional approach to electronic correlations and magnetism in crystals

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical mean field theory (DMFT) approaches. Using numerically exact QMC solution to the effective DMFT multi-orbital quantum-impurity problem, a successful description of electronic structure and finite temperature magnetism of transition metals has been achieved. We discuss a simplified perturbation LDA+DMFT scheme which combines the T-matrix and fluctuation-exchange approximation (TM-FLEX). We end with a discussion of cluster generalization of the non-local DMFT scheme and its applications to the magnetism and superconductivity of high-Tc superconductors.

cond-mat.str-el↗

arXiv2002

Correlation Effects on Magnetic Anisotropy in Fe and Ni

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynamical mean-field theory in the static limit is derived. The effects of strong correlations are studied along several paths in $(U,J)$ parameter space. Both experimental magnitude of MAE and direction of magnetization are predicted correctly near $U=1.9 eV$, $J=1.2 eV$ for Ni and $U=1.2 eV$, $J=0.8 eV$ for Fe. The modified one-electron spectra by strong correlations are emphasized in conjunction with magnetic anisotropy.

cond-mat.mtrl-sci↗

arXiv2002

Dynamical Mean Field Theory, Model Hamiltonians and First Principles Electronic Structure Calculations

We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the perspectives for carrying out more realistic DMFT studies of strongly correlated electron systems and we compare it with existent methods, LDA and LDA+U. We stress the existence of new functionals for electronic structure calculations which allow us to treat situations where the single--particle description breaks down such as the vicinity of the Mott transition.

cond-mat.str-el↗

arXiv2002

Mott transition at large orbital degeneracy: dynamical mean-field theory

We study analytically the Mott transition of the N-orbital Hubbard model using dynamical mean-field theory and a low-energy projection onto an effective Kondo model. It is demonstrated that the critical interaction at which the insulator appears (Uc1) and the one at which the metal becomes unstable (Uc2) have different dependence on the number of orbitals as the latter becomes large: Uc1 ~ \sqrt{N} while Uc2 ~ N. An exact analytical determination of the critical coupling Uc2/N is obtained in the large-N limit. The metallic solution close to this critical coupling has many similarities at low-energy with the results of slave boson approximations, to which a comparison is made. We also discuss how the critical temperature associated with the Mott critical endpoint depends on the number of orbitals.

cond-mat.str-el↗

arXiv2002

Cellular Dynamical Mean Field Theory for the 1D Extended Hubbard Model

We explore the use of exact diagonalization methods for solving the self consistent equations of the cellular dynamical mean field theory (CDMFT) for the one dimensional regular and extended Hubbard models. We investigate the nature of the Mott transition and convergence of the method as a function of cluster size as well as the optimal allocation of computational resources between bath and `cluster-impurity' sites, with a view to develop a renormalization group method in higher dimensions. We assess the performance of the method by comparing results for the Green's functions in both the spin density wave (SDW) and charge density wave (CDW) phases with accurate density matrix renormalization group (DMRG) calculations.

cond-mat.str-el↗

arXiv2002

Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.

cond-mat.str-el↗

arXiv2001

Multi-patch model for transport properties of cuprate superconductors

A number of normal state transport properties of cuprate superconductors are analyzed in detail using the Boltzmann equation. The momentum dependence of the electronic structure and the strong momentum anisotropy of the electronic scattering are included in a phenomenological way via a multi-patch model. The Brillouin zone and the Fermi surface are divided in regions where scattering between the electrons is strong and the Fermi velocity is low (hot patches) and in regions where the scattering is weak and the Fermi velocity is large (cold patches). We present several motivations for this phenomenology starting from various microscopic approaches. A solution of the Boltzmann equation in the case of N patches is obtained and an expression for the distribution function away from equilibrium is given. Within this framework, and limiting our analysis to the two patches case, the temperature dependence of resistivity, thermoelectric power, Hall angle, magnetoresistance and thermal Hall conductivity are studied in a systematic way analyzing the role of the patch geometry and the temperature dependence of the scattering rates. In the case of Bi-based cuprates, using ARPES data for the electronic structure, and assuming an inter-patch scattering between hot and cold states with a linear temperature dependence, a reasonable agreement with the available experiments is obtained.

cond-mat.supr-con↗

arXiv2001

Compressibility Divergence and Mott Endpoints

In the context of the dynamical mean field theory of the Hubbard model, we study the compressibility near the density driven Mott transition at finite temperatures. We demonstrate this divergence using dynamical mean field theory and Quantum Monte Carlo simulations in the one band and the two band Hubbard model. We supplement this result with considerations based on the Landau theory framework and discuss the relevance of our results to the alpha-gamma endpoint in Cerium.

cond-mat.str-el↗

arXiv2001

Thermoelectric properties of the degenerate Hubbard model

We investigate the thermoelectric properties of a system near a pressure driven Mott-Hubbard transition. The dependence of the thermopower and the figure of merit on pressure and temperature within a degenerate Hubbard model for integer filling n=1 is calculated using dynamical mean field theory. Quantum Monte Carlo method is used to solve the impurity model. Obtained results can qualitatively explain thermoelectric properties of various strongly correlated materials.

cond-mat.str-el↗

arXiv2001

Spectral Density Functionals for Electronic Structure Calculations

We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an example the long-standing problem of the electronic structure of metallic plutonium.

cond-mat.str-el↗

arXiv2001

Finite-temperature magnetism of transition metals: an LDA+DMFT approach

We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above the Curie temperature.

cond-mat.str-el↗

arXiv2000

Landau Theory of the Finite Temperature Mott Transition

In the context of the dynamical mean-field theory of the Hubbard model, we identify microscopically an order parameter for the finite temperature Mott endpoint. We derive a Landau functional of the order parameter. We then use the order parameter theory to elucidate the singular behavior of various physical quantities which are experimentally accessible.

cond-mat.str-el↗

arXiv1999

Two-scale analysis of the SU(N) Kondo Model

We show how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. The method generalizes the formulation of Roth, which linearizes the dynamics of composite operators at any energy scale. Self-consistent equations are derived and analyzed in the case of the single-impurity SU(N) Kondo model.

cond-mat.str-el↗

arXiv1999

Effective action approach to strongly correlated fermion systems

We construct a new functional for the single particle Green's function, which is a variant of the standard Baym Kadanoff functional. The stability of the stationary solutions to the new functional is directly related to aspects of the irreducible particle hole interaction through the Bethe Salpeter equation. A startling aspect of this functional is that it allows a simple and rigorous derivation of both the standard and extended dynamical mean field (DMFT) equations as stationary conditions. Though the DMFT equations were formerly obtained only in the limit of infinite lattice coordination, the new functional described in the work, presents a way of directly extending DMFT to finite dimensional systems, both on a lattice and in a continuum. Instabilities of the stationary solution at the bifurcation point of the functional, signal the appearance of a zero mode at the Mott transition which then couples t o physical quantities resulting in divergences at the transition.

cond-mat.str-el↗

arXiv1999

The Mott transition in V_2 O_3 and Ni Se_x S_{2-x}: insights from dynamical mean field theory

We discuss some aspects of the pressure (or interaction) driven Mott transition, in three dimensional transition metal oxides by means of dynami cal mean field theory. We isolate the universal properties of the transition from the aspects which depend more on the detailed chemistry of the compounds. In this light we can understand the main differences and the remarkable similarities between these systems. Both theory and experiment converge on the transfer of spectral weight from low energies to high energies as the universal mechanism underlying the Mott transition, and we comment on the possible relevance of these ideas to other metal to non metal transitions.

cond-mat.str-el↗

arXiv1999

Dynamical Mean Field Theory and Electronic Structure Calculations

We formulate the dynamical mean field theory directly in the continuum. For a given definition of the local Green's function, we show the existence of a unique functional, whose stationary point gives the physical local Green's function of the solid. We present the diagrammatic rules to calculate it perturbatively in the interaction. Inspired by the success of dynamical mean field calculations for model Hamiltonian systems, we present approximations to the exact saddle point equations which may be used in the strong coupling regime, by using mappings onto generalized quantum impurity models.

cond-mat.str-el↗

arXiv1999

Ground State Theory of delta-Pu

Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.

cond-mat.str-el↗

arXiv1999

The Finite Temperature Mott Transition in the Hubbard Model in Infinite Dimensions

We study the second order finite temperature Mott transition point in the fully frustrated Hubbard model at half filling, within Dynamical Mean Field Theory. Using quantum Monte Carlo simulations we show the existence of a finite temperature second order critical point by explicitly demonstrating the existence of a divergent susceptibility as well as by finding coexistence in the low temperature phase. We determine the location of the finite temperature Mott critical point in the (U,T) plane. Our study verifies and quantifies a scenario for the Mott transition proposed in earlier studies (Reviews of Modern Physics 68, 13, 1996) of this problem.

cond-mat.str-el↗