arXiv subjects

G. Kotliar

Publications and source records attributed to G. Kotliar.

At least 109 records · Page 6Linked to original sources

arXiv2007

A dynamical mean-field theory study of Nagaoka ferromagnetism

We revisit Nagaoka ferromagnetism in the U=oo Hubbard model within the dynamical mean-field theory (DMFT) using the recently developed continuous time quantum Monte Carlo method as the impurity solver. The stability of Nagaoka ferromagnetism is studied as a function of the temperature, the doping level, and the next-nearest-neighbor lattice hopping t'. We found that the nature of the phase transition as well as the stability of the ferromagnetic state is very sensitive to the t' hopping. Negative t'=-0.1t stabilizes ferromagnetism up to higher doping levels. The paramagnetic state is reached through a first order phase transition. Alternatively, a second order phase transition is observed at t'=0. Very near half-filling, the coherence temperature T_{coh} of the paramagnetic metal becomes very low and ferromagnetism evolves out of an incoherent metal rather than conventional Fermi liquid. We use the DMFT results to benchmark slave-boson method which might be useful in more complicated geometries.

cond-mat.str-el↗

arXiv2007

One-Electron Physics of the Actinides

We present a detailed analysis of the one-electron physics of the actinides. Various LMTO basis sets are analyzed in order to determine a robust bare Hamiltonian for the actinides. The hybridization between f- an spd- states is compared with the f-f hopping in order to understand the Anderson-like and Hubbard-like contributions to itineracy in the actinides. We show that both contributions decrease strongly as one move from the light actinides to the heavy actinides, while the Anderson-like contribution dominates in all cases. A real-space analysis of the band structure shows that nearest-neighbor hopping dominates the physics in these materials. Finally, we discuss the implications of our results to the delocalization transition as function of atomic number across the actinide series.

cond-mat.str-el↗

arXiv2007

Disorder screening near the Mott-Anderson transition

Correlation-driven screening of disorder is studied within the typical-medium dynamical mean-field theory (TMT-DMFT) of the Mott-Anderson transition. In the strongly correlated regime, the site energies epsilon_R^i characterizing the effective disorder potential are strongly renormalized due to the phenomenon of Kondo pinning. This effect produces very strong screening when the interaction U is stronger then disorder W, but applies only to a fraction of the sites in the opposite limit (U<W).

cond-mat.str-el↗

arXiv2007

An dynamical-mean-field-theory investigation of specific heat and electronic structure of $α$ and $δ$-plutonium

We have carried out a comparative study of the electronic specific heat and electronic structure of $α$ and $δ$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix FLEX) as a quantum impurity solver. We considered two different physical pictures of plutonoium. In the first, $5{f^5}+$, the perturbative treatment of electronic correlations has been carried out around the non-magnetic (LDA) Hamiltonian, which results in an f occupation around a bit above $n_f = 5 $. In the second, $5{f^6}-$, plutonium is viewed as being close to an $5{f^6}$ configuration, and perturbation theory is carried out around the (LDA+U) starting point bit below $n_f = 6 $. In the latter case the electronic specific heat coefficient $γ$ attains a smaller value in $γ$-Pu than in $α$-Pu, in contradiction to experiment, while in the former case our calculations reproduce the experimentally observed large increase of $γ$ in $δ$-Pu as compared to the $α$ phase. This enhancement of the electronic specific heat coefficient in $δ$-Pu is due to strong electronic correlations present in this phase, which cause a substantial increase of the electronic effective mass, and high density of states at $E_F$. The densities of states of $α$ and $δ$-plutonium obtained starting from the open-shell configuration are also in good agreement with the experimental photoemission spectra.

cond-mat.str-el↗

arXiv2006

What is the valence of a correlated solid? The double life of delta-plutonium

Plutonium displays phase transitions with enormous volume differences among its phases and both its Pauli like magnetic susceptibility and resistivity are an order of magnitude larger than those of simple metals. Curium is also highly resistive but its susceptibility is Curie-like at high temperatures and orders antiferromagnetically at low temperatures. The anomalous properties of the late actinides stem from the competition between the itinerancy and localization of its f electrons, which makes the late actinides elemental strongly correlated materials. A central problem in this field is to understand the mechanism by which these materials resolve these conflicting tendencies. In this letter we identify the electronic mechanisms responsible for the anomalous behaviour of late actinides. We revisit the concept of valence using theoretical approach that treats magnetism, Kondo screening, atomic multiplet effects, spin orbit coupling and crystal field splitting on the same footing. Plutonium is found to be in a rare mixed valent state, namely its ground state is a superposition of two distinct valencies. Curium settles in a single valence magnetically ordered state at low temperatures. The f7 atomic configuration of Curium is contrasted with the multiple configuration manifolds present in Plutonium ground state which we characterize by a valence histogram. The balance between the Kondo screening and magnetism is determined by the competition between spin orbit coupling and the strength of atomic multiplets which is in turn regulated by the degree of itinerancy. The approach presented here, highlights the electronic origin of the bonding anomalies in plutonium and can be applied to predict generalized valences and the presence or absence of magnetism in other compounds starting from first principles.

cond-mat.str-el↗

arXiv2006

Quantum Monte Carlo Study of Strongly Correlated Electrons: Cellular Dynamical Mean-Field Theory

We study the Hubbard model using the Cellular Dynamical Mean-Field Theory (CDMFT) with quantum Monte Carlo (QMC) simulations. We present the algorithmic details of CDMFT with the Hirsch-Fye QMC method for the solution of the self-consistently embedded quantum cluster problem. We use the one- and two-dimensional half-filled Hubbard model to gauge the performance of CDMFT+QMC particularly for small clusters by comparing with the exact results and also with other quantum cluster methods. We calculate single-particle Green's functions and self-energies on small clusters to study their size dependence in one- and two-dimensions.

cond-mat.str-el↗

arXiv2006

Doping Dependence of the Redistribution of Optical Spectral Weight in Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+δ}$

We present the ab-plane optical conductivity of four single crystals of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+δ}$ (Bi2212) with different carrier doping levels from the strongly underdoped to the strongly overdoped range with $T_c$=66, 88, 77, and 67 K respectively. We focus on the redistribution of the low frequency optical spectral weight (SW) in the superconducting and normal states. The temperature dependence of the low-frequency spectral weight in the normal state is significantly stronger in the overdoped regime. In agreement with other studies, the superconducting order is marked by an increase of the low frequency SW for low doping, while the SW decreases for the highly overdoped sample. The effect crosses through zero at a doping concentration $δ$=0.19 which is slightly to the right of the maximum of the superconducting dome. This sign change is not reproduced by the BCS model calculations, assuming the electron-momentum dispersion known from published ARPES data. Recent Cluster Dynamical Mean Field Theory (CDMFT) calculations based on the Hubbard and t-J models, agree in several relevant respects with the experimental data.

cond-mat.str-el↗

arXiv2006

Na Induced Correlations in Na$_x$CoO$_2$

Increasing experimental evidence is building which indicates that signatures of strong correlations are present in the Na rich region of Na$_x$CoO$_2$ (ie. $x\approx0.7$) and absent in the Na poor region (ie. $x\approx0.3$). This is unexpected given that NaCoO$_2$ is a band insulator and CoO$_2$ has an integer filled open shell making it a candidate for strong correlations. We explain these experimental observations by presenting a minimal low-energy Hamiltonian for the cobaltates and solving it within LDA+DMFT. The Na potential is shown to be a key element in understanding correlations in this material. Furthermore, LDA calculations for the realistic Na ordering predict a \emph{binary} perturbation of the Co sites which correlates with the Na$_1$ sites (ie. Na sites above/below Co sites).

cond-mat.str-el↗

arXiv2006

Pseudogap induced by short-range spin correlations in a doped Mott insulator

We study the evolution of a Mott-Hubbard insulator into a correlated metal upon doping in the two-dimensional Hubbard model using the Cellular Dynamical Mean Field Theory. Short-range spin correlations create two additional bands apart from the familiar Hubbard bands in the spectral function. Even a tiny doping into this insulator causes a jump of the Fermi energy to one of these additional bands and an immediate momentum dependent suppression of the spectral weight at this Fermi energy. The pseudogap is closely tied to the existence of these bands. This suggests a strong-coupling mechanism that arises from short-range spin correlations and large scattering rates for the pseudogap phenomenon seen in several cuprates.

cond-mat.str-el↗

arXiv2006

Construction of Localized Basis for Dynamical Mean Field Theory

Many-body Hamiltonians obtained from first principles generally include all possible non-local interactions. But in dynamical mean field theory the non-local interactions are ignored, and only the effects of the local interactions are taken into account. The truncation of the non-local interactions is a basis dependent approximation. We propose a criterion to construct an appropriate localized basis in which the truncation can be carried out. This involves finding a basis in which a functional given by the sum of the squares of the local interactions with appropriate weight factors is maximized under unitary transformations of basis. We argue that such a localized basis is suitable for the application of dynamical mean field theory for calculating material properties from first principles. We propose an algorithm which can be used for constructing the localized basis. We test our criterion on a toy model and find it satisfactory.

cond-mat.str-el↗

arXiv2006

Two Energy Scales and two Quasiparticle Dynamics in the Superconducting State of Underdoped Cuprates

The superconducting state of underdoped cuprates is often described in terms of a single energy-scale, associated with the maximum of the (d-wave) gap. Here, we report on electronic Raman scattering results, which show that the gap function in the underdoped regime is characterized by two energy scales, depending on doping in opposite manners. Their ratios to the maximum critical temperature are found to be universal in cuprates. Our experimental results also reveal two different quasiparticle dynamics in the underdoped superconducting state, associated with two regions of momentum space: nodal regions near the zeros of the superconducting gap and antinodal regions. While antinodal quasiparticles quickly loose coherence as doping is reduced, coherent nodal quasiparticles persist down to low doping levels. A theoretical analysis using a new sum-rule allows us to relate the low-frequency-dependence of the Raman response to the temperature-dependence of the superfluid density, both controlled by nodal excitations.

cond-mat.supr-con↗

arXiv2006

Competition between d-wave superconductivity and antiferromagnetism in the 2D Hubbard model

We study the competition of antiferromagnetism and d-wave superconductivity at zero-temperature in the two-dimensional Hubbard model using Cellular Dynamical Mean Field Theory. The interplay between the two phases depends strongly on the strength of the correlation. At strong coupling ($ U \ge 8t$) the two phases do not mix, and a first-order transition takes place as a function of doping between two pure phases. At weak-coupling ($U \le 8t$) the two order parameters coexist within the same solution in a range of doping and the system smoothly evolves from the antiferromagnet to the superconductor. When the transition between the superconducting and the antiferromagetic phases is of the first-order, it is accompanied by a phase separation.

cond-mat.str-el↗

arXiv2006

Scaling behavior of an Anderson impurity close to the Mott-Anderson transition

The scaling behavior of Anderson impurity models each of which with a different site energy epsilon_i is examined close to the Mott-Anderson transition. Depending on the impurity energy epsilon_i, in the critical regime the site turns into a local magnetic moment, as indicated by a vanishing quasiparticle weight Z -> 0, or remains nearly doubly occupied or nearly empty, corresponding to Z -> 1. In this paper, we present the scaling behavior of Z as a function of the on-site energy epsilon_i and the distance t to the transition, and interpret our result in terms of an appropriate beta function beta(Z).

cond-mat.str-el↗

arXiv2005

Local Self-Energy Approach For Electronic Structure Calculations

Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third-- nearest neighbors. Corrections beyond GW are evaluated and shown to be completely localized within a single unit cell. This can be viewed as a fully self consistent implementation of the dynamical mean field theory for electronic structure calculations of real solids using a perturbative impurity solver.

cond-mat.str-el↗

arXiv2005

Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down. We illustrate the method with several examples where interactions play a dominant role: systems near metal-insulator transition, systems near volume collapse transition, and systems with local moments.

cond-mat.str-el↗

arXiv2005

Green functions for nearest- and next-nearest-neighbor hopping on the Bethe lattice

We calculate the local Green function for a quantum-mechanical particle with hopping between nearest and next-nearest neighbors on the Bethe lattice, where the on-site energies may alternate on sublattices. For infinite connectivity the renormalized perturbation expansion is carried out by counting all non-self-intersecting paths, leading to an implicit equation for the local Green function. By integrating out branches of the Bethe lattice the same equation is obtained from a path integral approach for the partition function. This also provides the local Green function for finite connectivity. Finally, a recently developed topological approach is extended to derive an operator identity which maps the problem onto the case of only nearest-neighbor hopping. We find in particular that hopping between next-nearest neighbors leads to an asymmetric spectrum with additional van-Hove singularities.

cond-mat.str-el↗

arXiv2005

Is the Mott transition relevant to f-electron metals ?

We study how a finite hybridization between a narrow correlated band and a wide conduction band affects the Mott transition. At zero temperature, the hybridization is found to be a relevant perturbation, so that the Mott transition is suppressed by Kondo screening. In contrast, a first-order transition remains at finite temperature, separating a local moment phase and a Kondo- screened phase. The first-order transition line terminates in two critical endpoints. Implications for experiments on f-electron materials such as the Cerium alloy Ce$_{0.8}$La$_{0.1}$Th$_{0.1}$ are discussed.

cond-mat.str-el↗

arXiv2005

Effects of disorder on the non-zero temperature Mott Transition

The physics of the metal-insulator coexistence region near the non-zero temperature Mott transition is investigated in presence of weak disorder. We demonstrate that disorder reduces the temperature extent and the general size of the coexistence region, consistent with recent experiments on several Mott systems. We also discuss the qualitative scenario for the disorder-modified Mott transition, and present simple scaling arguments that reveal the similarities to, and the differences from, the clean limit.

cond-mat.str-el↗