Long-range Coulomb interactions and nanoscale electronic inhomogeneities in correlated oxides

Electronic, magnetic, or structural inhomogeneities ranging in size from nanoscopic to mesoscopic scales seem endemic and are possibly generic to colossal magnetoresistance manganites and other transition metal oxides. They are hence of great current interest and understanding them is of fundamental importance. We show here that an extension, to include long-range Coulomb interactions, of a quantum two-fluid l-b model proposed recently for manganites [Phys. Rev. Lett. 92, 157203 (2004)] leads to an excellent description of such inhomogeneities. In the l-b model two very different kinds of electronic states, one localized and polaronic (l) and the other extended or broad band (b) coexist. For model parameters appropriate to manganites and even within a simple dynamical mean-field theory (DMFT) framework, it describes many of the unusual phenomena seen in manganites, including colossal magnetoresistance (CMR), qualitatively and quantitatively. However, in the absence of long-ranged Coulomb interaction, a system described by such a model would actually phase separate, into macroscopic regions of l and b electrons, respectively. As we show in this paper, in the presence of Coulomb interactions, the macroscopic phase separation gets suppressed and instead nanometer scale regions of polarons interspersed with band electron puddles appear, constituting a kind of quantum Coulomb glass. We characterize the size scales and distribution of the inhomogeneity using computer simulations. For realistic values of the long-range Coulomb interaction parameter V-0, our results for the thresholds for occupancy of the b states are in agreement with, and hence support, the earlier approach mentioned above based on a configuration averaged DMFT treatment which neglects V-0; but the present work has features that cannot be addressed in the DMFT framework. Our work points to an interplay of strong correlations, long-range Coulomb interaction, and dopant ion disorder, all inevitably present in transition metal oxides as the origin of nanoscale inhomogeneities rather than disorder frustrated phase competition as is generally believed. As regards manganites, it argues against explanations for CMR based on disorder frustrated phase separation and for an intrinsic origin of CMR. Based on this, we argue that the observed micrometer (meso) scale inhomogeneities owe their existence to extrinsic causes, e.g., strain due to cracks and defects. We suggest possible experiments to validate our speculation.

Exotic superfluid states of ultra-cold Fermi gases

This is a study of ultra-cold Fermi gases in different systems. This thesis is focused on exotic superfluid states, for an example on the three component Fermi gas and the FFLO phase in optical lattices. In the two-components case, superfluidity is studied mainly in the case of the spin population imbalanced Fermi gases and the phase diagrams are calculated from the mean-field theory. Different methods to detect different phases in optical lattices are suggested. In the three-component case, we studied also the uniform gas and harmonically trapped system. In this case, the BCS theory is generalized to three-component gases. It is also discussed how to achieve the conditions to get an SU(3)-symmetric Hamiltonian in optical lattices. The thesis is divided in chapters as follows: Chapter 1 is an introduction to the field of cold quantum gases. In chapter 2 optical lattices and their experimental characteristics are discussed. Chapter 3 deals with two-components Fermi gases in optical lattices and the paired states in lattices. In chapter 4 three-component Fermi gases with and without a harmonic trap are explored, and the pairing mechanisms are studied. In this chapter, we also discuss three-component Fermi gases in optical lattices. Chapter 5 devoted to the higher order correlations, and what they can tell about the paired states. Chapter 6 concludes the thesis.

Sound Velocity Anomaly at the Mott Transition: Application to Organic Conductors and V2O3

Close to the Mott transition, lattice degrees of freedom react to the softening of electron degrees of freedom. This results in a change of lattice spacing, a diverging compressibility, and a critical anomaly of the sound velocity. These effects are investigated within a simple model, in the framework of dynamical mean-field theory. The results compare favorably to recent experiments on the layered organic-conductor kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]Cl. We predict that effects of a similar magnitude are expected for V2O3, despite the much larger value of the elastic modulus of this material.

On global solar dynamo simulations

Global dynamo simulations solving the equations of magnetohydrodynamics (MHD) have been a tool of astrophysicists who try to understand the magnetism of the Sun for several decades now. During recent years many fundamental issues in dynamo theory have been studied in detail by means of local numerical simulations that simplify the problem and allow the study of physical effects in isolation. Global simulations, however, continue to suffer from the age-old problem of too low spatial resolution, leading to much lower Reynolds numbers and scale separation than in the Sun. Reproducing the internal rotation of the Sun, which plays a crucual role in the dynamo process, has also turned out to be a very difficult problem. In the present paper the current status of global dynamo simulations of the Sun is reviewed. Emphasis is put on efforts to understand how the large-scale magnetic fields, i.e. whose length scale is greater than the scale of turbulence, are generated in the Sun. Some lessons from mean-field theory and local simulations are reviewed and their possible implications to the global models are discussed. Possible remedies to some of the current issues of the solar simulations are put forward.

Search on a hypercubic lattice using a quantum random walk. I. d > 2

Random walks describe diffusion processes, where movement at every time step is restricted to only the neighboring locations. We construct a quantum random walk algorithm, based on discretization of the Dirac evolution operator inspired by staggered lattice fermions. We use it to investigate the spatial search problem, that is, to find a marked vertex on a d-dimensional hypercubic lattice. The restriction on movement hardly matters for d > 2, and scaling behavior close to Grover's optimal algorithm (which has no restriction on movement) can be achieved. Using numerical simulations, we optimize the proportionality constants of the scaling behavior, and demonstrate the approach to that for Grover's algorithm (equivalent to the mean-field theory or the d -> infinity limit). In particular, the scaling behavior for d = 3 is only about 25% higher than the optimal d -> infinity value.

Spiral states in the square-lattice Hubbard model

We present a variety of physical implications of a mean-field theory for spiral spin-density-wave states in the square-lattice Hubbard model for small deviations from half filling. The phase diagram with the paramagnetic metal, two spiral (semimetallic) states, and ferromagnet is calculated. The momentum distribution function and the (quasiparticle) density of states are discussed. There is a significant broadening of the quasiparticle bands when the antiferromagnetic insulator is doped. The evolution of the Fermi surface and the variation of the plasma frequency and a charge-stiffness constant with U/t and δ are calculated. The connection to results based on the Schwinger-boson-slave-fermion formalism is made.

Dynamics and transport properties of Kondo insulators

A many-body theory of paramagnetic Kondo insulators is described, focusing specifically on single-particle dynamics, scattering rates, dc transport and optical conductivities. This is achieved by development of a non-perturbative local moment approach to the symmetric periodic Anderson model within the framework of dynamical mean-field theory. Our natural focus is the strong-coupling, Kondo lattice regime, in particular the resultant 'universal' scaling behaviour in terms of the single, exponentially small low-energy scale characteristic of the problem. Dynamics/transport on all relevant (ω, T)-scales are considered, from the gapped/activated behaviour characteristic of the low-temperature insulator through to explicit connection to single-impurity physics at high ω and/or T; and for optical conductivities emphasis is given to the nature of the optical gap, the temperature scale responsible for its destruction and the consequent clear distinction between indirect and direct gap scales. Using scaling, explicit comparison is also made to experimental results for dc transport and optical conductivities of Ce3Bi4Pt3, SmB6 and YbB12. Good agreement is found, even quantitatively; and a mutually consistent picture of transport and optics results.

Confinement-deconfinement transition and spin correlations in a generalized Kitaev model

We present a spin model, namely, the Kitaev model augmented by a loop term and perturbed by an Ising Hamiltonian, and show that it exhibits both confinement-deconfinement transitions from spin liquid to antiferromagnetic/spin-chain/ferromagnetic phases and topological quantum phase transitions between gapped and gapless spin-liquid phases. We develop a fermionic resonating-valence-bonds (RVB) mean-field theory to chart out the phase diagram of the model and estimate the stability of its spin-liquid phases, which might be relevant for attempts to realize the model in optical lattices and other spin systems. We present an analytical mean-field theory to study the confinement-deconfinement transition for large coefficient of the loop term and show that this transition is first order within such mean-field analysis in this limit. We also conjecture that in some other regimes, the confinement-deconfinement transitions in the model, predicted to be first order within the mean-field theory, may become second order via a defect condensation mechanism. Finally, we present a general classification of the perturbations to the Kitaev model on the basis of their effect on it's spin correlation functions and derive a necessary and sufficient condition, within the regime of validity of perturbation theory, for the spin correlators to exhibit a long-ranged power-law behavior in the presence of such perturbations. Our results reproduce those of Tikhonov et al. [Phys. Rev. Lett. 106, 067203 (2011)] as a special case.

Melting and mechanical properties of polymer grafted lipid bilayer membranes

The influence of polymer grafting on the phase behavior and elastic properties of two tail lipid bilayers have been investigated using dissipative particle dynamics simulations. For the range of polymer lengths studied, the L(c) to L(alpha) transition temperature is not significantly affected for grafting fractions, G(f) between 0.16 and 0.25. A decrease in the transition temperature is observed at a relatively high grafting fraction, G(f) = 0.36. At low temperatures, a small increase in the area per head group, a(h), at high G(f) leads to an increase in the chain tilt, inducing order in the bilayer and the solvent. The onset of the phase transition occurs with the nucleation of small patches of thinned membrane which grow and form continuous domains as the temperature increases. This region is the co-existence region between the L(beta)(thick) and the L(alpha)(thin) phases. The simulation results for the membrane area expansion as a function of the grafting density conform extremely well to the scalings predicted by self-consistent mean field theories. We find that the bending modulus shows a small decrease for short polymers (number of beads, N(p) = 10) and low G(f), where the influence of polymer is reduced when compared to the effect of the increased a(h). For longer polymers (N(p) > 15), the bending modulus increases monotonically with increase in grafted polymer. Using the results from mean field theory, we partition the contributions to the bending modulus from the membrane and the polymer and show that the dominant contribution to the increased bending modulus arises from the grafted polymer. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3631940]

Stochastic analysis of epidemics on adaptive time varying networks

Many studies investigating the effect of human social connectivity structures (networks) and human behavioral adaptations on the spread of infectious diseases have assumed either a static connectivity structure or a network which adapts itself in response to the epidemic (adaptive networks). However, human social connections are inherently dynamic or time varying. Furthermore, the spread of many infectious diseases occur on a time scale comparable to the time scale of the evolving network structure. Here we aim to quantify the effect of human behavioral adaptations on the spread of asymptomatic infectious diseases on time varying networks. We perform a full stochastic analysis using a continuous time Markov chain approach for calculating the outbreak probability, mean epidemic duration, epidemic reemergence probability, etc. Additionally, we use mean-field theory for calculating epidemic thresholds. Theoretical predictions are verified using extensive simulations. Our studies have uncovered the existence of an ``adaptive threshold,'' i.e., when the ratio of susceptibility (or infectivity) rate to recovery rate is below the threshold value, adaptive behavior can prevent the epidemic. However, if it is above the threshold, no amount of behavioral adaptations can prevent the epidemic. Our analyses suggest that the interaction patterns of the infected population play a major role in sustaining the epidemic. Our results have implications on epidemic containment policies, as awareness campaigns and human behavioral responses can be effective only if the interaction levels of the infected populace are kept in check.

Doping a Correlated Band Insulator: A New Route to Half-Metallic Behavior

We demonstrate in a simple model the surprising result that turning on an on-site Coulomb interaction U in a doped band insulator leads to the formation of a half-metallic state. In the undoped system, we show that increasing U leads to a first order transition at a finite value U-AF between a paramagnetic band insulator and an antiferomagnetic Mott insulator. Upon doping, the system exhibits half-metallic ferrimagnetism over a wide range of doping and interaction strengths on either side of U-AF. Our results, based on dynamical mean field theory, suggest a new route to half metallicity, and will hopefully motivate searches for new materials for spintronics.

Frustration in Optical Lattices of Interacting Bosons

The realization of optical lattices of cold atoms has opened up the possibility of engineering interacting lattice systems of bosons and fermions, stimulating a frenzy of research over the last decade. More recently, experimental techniques have been developed to apply synthetic gauge fields to these optical lattices. As a result, it has become possible to study quantum Hall physics and the effects of frustration in lattices of cold atoms. In this article we describe the combined effect of frustration and interactions on the superfluidity of bosons. By focussing on a frustrated ladder of interacting bosons, we show that the effect of frustration is for ``chiral'' order to develop, which manifests itself as an alternating pattern of circulating supercurrents. Remarkably, this order persists even when superfluidity is lost and the system enters a Mott phase giving rise to a novel chiral Mott insulator. We describe the combined physics of frustration and interactions by studying a fully frustrated one dimensional model of interacting bosons. The model is studied using mean-field theory, a direct quantum simulation and a higher dimensional classical theory in order to offer a full description of the different quantum phases contained in it and transitions between the different phases. In addition, we provide physical descriptions of the chiral Mott insulator as a vortex-anitvortex super solid and indirect excitonic condensate in addition to obtaining a variational wavefunction for it. We also briefly describe the chiral Mott states arising in other microscopic models.

A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS

The electronic structure and spectral properties of hexagonal NiS have been studied in the high temperature paramagnetic phase and low temperature anti-ferromagnetic phase. The calculations have been performed using charge self-consistent density-functional theory in local density approximation combined with dynamical mean-field theory (LDA+DMFT). The photoemission spectra (PES) and optical properties have been computed and compared with the experimental data. Our results show that the dynamical correlation effects are important to understand the spectral and optical properties of NiS. These effects have been analyzed in detail by means of the computed real and imaginary part of the self-energy.

Phase diagram of the half-filled ionic Hubbard model

We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Delta and the on-site Hubbard U. We find that for a finite Delta and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U = U-AF via a first-order phase transition. For U smaller than U-AF the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U. We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature T-AF(U,Delta) or, equivalently, on decreasing U below U-AF(T,Delta)], within both methods, for weak to intermediate values of U/t. In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T, DMFT + CTQMC shows a second phase transition (not seen within DMFT + IPT) on increasing U beyond U-AF. At U-N > U-AF, when the Neel temperature T-N for the effective Heisenberg model becomes lower than T, the AFM order is lost via a second-order transition. For U >> Delta, T-N similar to t(2)/U(1 - x(2)), where x = 2 Delta/U and thus T-N increases with increase in Delta/U. In the three-dimensional parameter space of (U/t, T/t, and Delta/t), as T increases, the surface of first-order transition at U-AF(T,Delta) and that of the second-order transition at U-N(T,Delta) approach each other, shrinking the range over which the AFM order is stable. There is a line of tricritical points that separates the surfaces of first- and second-order phase transitions.

Evolution induced catastrophe in a nonlinear dynamical model of material failure

In order to study the failure of disordered materials, the ensemble evolution of a nonlinear chain model was examined by using a stochastic slice sampling method. The following results were obtained. (1) Sample-specific behavior, i.e. evolutions are different from sample to sample in some cases under the same macroscopic conditions, is observed for various load-sharing rules except in the globally mean field theory. The evolution according to the cluster load-sharing rule, which reflects the interaction between broken clusters, cannot be predicted by a simple criterion from the initial damage pattern and even then is most complicated. (2) A binary failure probability, its transitional region, where globally stable (GS) modes and evolution-induced catastrophic (EIC) modes coexist, and the corresponding scaling laws are fundamental to the failure. There is a sensitive zone in the vicinity of the boundary between the GS and EIC regions in phase space, where a slight stochastic increment in damage can trigger a radical transition from GS to EIC. (3) The distribution of strength is obtained from the binary failure probability. This, like sample-specificity, originates from a trans-scale sensitivity linking meso-scopic and macroscopic phenomena. (4) Strong fluctuations in stress distribution different from that of GS modes may be assumed as a precursor of evolution-induced catastrophe (EIC).