arXiv subjects

Andrew J. Millis

Publications and source records attributed to Andrew J. Millis.

231 records · Page 13Linked to original sources

arXiv2007

Doping-driven Mott transition in the one-band Hubbard model

A powerful new impurity solver is shown to permit a systematic study of the doping driven Mott transition in a one-band Hubbard model within the framework of single-site dynamical mean field theory. At small dopings and large interaction strengths we are able access low enough temperatures that a reliable extrapolation to temperature T=0 may be performed, and ground state energies of insulating and metallic states may be compared. We find that the T=0 doping-driven transition is of second order and is characterized by an interaction-strength dependent electronic compressibility, which vanishes at the critical interaction strength of the half filled model. Over wide parameter ranges the compressibility is substantially reduced relative to the non-interacting system. The metal insulator transition is characterized by the appearance of in-gap states, but these are relevant only for very low dopings of less than 3%.

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arXiv2006

Fictive Impurity Approach to Dynamical Mean Field Theory: a Strong-Coupling Investigation

Quantum Monte Carlo and semiclassical methods are used to solve two and four site cluster dynamical mean field approximations to the square lattice Hubbard model at half filling and strong coupling. The energy, spin correlation function, phase boundary and electron spectral function are computed and compared to available exact results. The comparision permits a quantitative assessment of the ability of the different methods to capture the effects of intersite spin correlations. Two real space methods and one momentum space representation are investigated. One of the two real space methods is found to be significantly worse: in it, convergence to the correct results is found to be slow and, for the spectral function, nonuniform in frequency, with unphysical midgap states appearing. Analytical arguments are presented showing that the discrepancy arises because the method does not respect the pole structure of the self energy of the insulator. Of the other two methods, the momentum space representation is found to provide the better approximation to the intersite terms in the energy but neither approximation is particularly acccurate and the convergence of the momentum space method is not uniform. A few remarks on numerical methods are made.

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arXiv2006

Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models

A recently developed continuous time solver based on an expansion in hybridization about an exactly solved local limit is reformulated in a manner appropriate for general classes of quantum impurity models including spin exchange and pair hopping terms. The utility of the approach is demonstrated via applications to the dynamical mean field theory of the Kondo lattice and two-orbital models. The algorithm can handle low temperatures and strong couplings without encountering a sign problem.

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arXiv2006

A continuous-time solver for quantum impurity models

We present a new continuous time solver for quantum impurity models such as those relevant to dynamical mean field theory. It is based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter. Comparisons to quantum Monte Carlo and exact diagonalization calculations confirm the accuracy of the new approach, which allows very efficient simulations even at low temperatures and for strong interactions. As examples of the power of the method we present results for the temperature dependence of the kinetic energy and the free energy, enabling an accurate location of the temperature-driven metal-insulator transition.

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arXiv2006

Nonanalytic corrections to the specific heat and susceptibility of a non-Galilean-Invariant Two-Dimensional Fermi Liquid

We consider the leading non-analytic temperature dependence of the specific heat and temperature and momentum dependence of the spin susceptibility for two dimensional fermionic systems with non-circular Fermi surfaces. We demonstrate the crucial role played by Fermi surface curvature. For a Fermi surface with inflection points, we demonstrate that thermal corrections to the uniform susceptibility in D=2 change from $χ_{s} \propto T$ to $χ_{s} \propto T^{2/3}$ for generic inflection points, and to $χ_{s} \propto T^{1/2}$ for special inflection points along symmetry directions. Errors in previous work are corrected. Application of the results to $Sr_2RuO_4$ is given.

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arXiv2006

Lattice relaxation, electronic screening, and spin and orbital phase diagram of LaTiO$_3$/SrTiO$_3$ superlattices

The effects of lattice relaxation in LaTiO$_3$/SrTiO$_3$ superlattices are investigated using a combination of LDA$+U$ density functional theory, and Hartree-Fock effective Hamiltonian calculations. We find noticeable ($\sim 0.1$--0.2 Å) distortions of the TiO$_6$ octahedra in the near-La region. The resulting screening changes the Ti $d$-electron density substantially. Tight-binding fits to the relaxed-lattice band structure, combined with Hartree-Fock calculations of the resulting model, reveal a novel phase with $xy$ orbital order, which does not occur in bulk LaTiO$_3$, or in the hypothetical unrelaxed structure.

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arXiv2005

Dynamical Mean Field Study of Model Double-Exchange Superlattices

A theoretical study of [001] "double exchange" superlattices is presented. The superlattice is defined in terms of an $AB$O$_3$ perovskite crystal. Itinerant electrons hop among the B sites according to a nearest-neighbor tight binding model and are coupled to classical "core spins". The $A$ sites contain ionic charges arranged to form an [001] superlattice which forces a spatial variation of the mobile electron charge on the $B$ sites. The double-exchange interaction is treated by the dynamical mean field approximation, while the long range Coulomb interaction is taken into account by the Hartree approximation. We find the crucial parameter is the Coulomb screening length. Different types of phases are distinguished and the interfaces between them classified.

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arXiv2005

Interface ordering and phase competition in a model Mott-insulator--band-insulator heterostructure

The phase diagram of model Mott-insulator--band-insulator heterostructures is studied using the semiclassical approximation to the dynamical-mean-field method as a function of thickness, coupling constant, and charge confinement. An interface-stabilized ferromagnetic phase is found, allow the study of its competition and possible coexistence with the antiferromagnetic order characteristic of the bulk Mott insulator.

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arXiv2005

Electronic reconstruction in correlated electron heterostructures

Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the fundamental issue of the correlated-electron surface or interface science. Beyond its importance to basic science, understanding of this behavior is crucial for potential devices exploiting the novel properties of the correlated systems. % We present a general overview of the field, and then illustrate the general concepts by theoretical studies of the model heterostructures comprised of a Mott-insulator and a band-insulator, which show that spin (and orbital) orderings in thin heterostructures are generically different from the bulk and that the interface region, about three-unit-cell wide, is always metallic, demonstrating that {\em electronic reconstruction} generally occurs. % Predictions for photoemission experiments are made to show how the electronic properties change as a function of position, and the magnetic phase diagram is determined as a function of temperature, number of layers, and interaction strength. Future directions for research are also discussed.

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arXiv2005

Benchmarking a semiclassical impurity solver for dynamical-mean-field theory: self-energies and magnetic transitions of the single-orbital Hubbard model

An investigation is presented of the utility of semiclassical approximations for solving the quantum-impurity problems arising in the dynamical-mean-field approach to the correlated-electron models. The method is based on performing a exact numerical integral over the zero-Matsubara-frequency component of the spin part of a continuous Hubbard-Stratonovich field, along with a spin-field-dependent steepest descents treatment of the charge part. We test this method by applying it to one or two site approximations to the single band Hubbard model with different band structures, and comparing the results to quantum Monte-Carlo and simplified exact diagonalization calculations. The resulting electron self-energies, densities of states and magnetic transition temperatures show reasonable agreement with the quantum Monte-Carlo simulation over wide parameter ranges, suggesting that the semiclassical method is useful for obtaining a reasonable picture of the physics in situations where other techniques are too expensive.

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arXiv2004

Spatial inhomogeneity and strong correlation physics: a dynamical mean field study of a model Mott-insulator/band-insulator heterostructure

We use the dynamical mean field method to investigate electronic properties of heterostructures in which finite number of Mott-insulator layers are embedded in a spatially infinite band-insulator. The evolution of the correlation effects with the number of Mott insulating layers and with position in the heterostructure is determined, and the optical conductivity is computed. It is shown that the heterostructures are generally metallic, with moderately renormalized bands of quasiparticles appearing at the interface between the correlated and uncorrelated regions.

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arXiv2004

Theory of Mott insulator/band insulator heterostructure

A theory of heterostructures comprised of LaTiO$_3$ (a Mott insulator) and SrTiO$_3$ (a band insulator) is presented. The band structure of the Ti $d$% -electrons is treated with a nearest neighbor tight-binding approximation; the electric fields arising from the La$^{3+}$/Sr$^{2+}$ charge difference and the carriers are treated within a Hartree approximation; and the on-site interactions are treated by unrestricted Hartree-Fock. The phase diagram as a function of interaction strength and layer number is determined and predictions are made for optical conductivity experiments. A note worthy finding is that the edges of the heterostructure are generally metallic.

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arXiv2004

Electron-lattice coupling, orbital stability and the phase diagram of Ca$_{2-x}$Sr$_x$RuO$_4$

Hartree-Fock calculations are presented of a theoretical model describing the Sr/CaRuO$_4$ family of compounds. Both commensurate and incommensurate magnetic states are considered, along with orbital ordering and the effect of lattice distortions. For reasonable parameter values, interactions disfavor orbital disproportionation. A coherent description of the observed phase diagram is obtained.

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arXiv2001

The First Temperature Corrections to the Fermi Liquid Fixed Point in Two Dimensions

We calculate using perturbative calculations and Ward identities the basic parameters of the Fermi Liquid: the scattering vertex, the Landau interaction function, the effective mass, specific heat, and physical susceptibilities for a model of two-dimensional (2D) fermions with a short ranged interaction at non-zero temperature. The leading temperature dependence of the spin components of the scattering vertex, the Landau function, and the spin susceptibility is found to be linear. We find that the standard T=0 relationships for a Galilean-invariant Fermi Liquid are violated by finite-temperature terms. The coefficients in the temperature corrections to these relationships involve a subtle interplay between contributions from small and large ($\sim 2k_F$) momentum processes. A connection with previous studies of the 2D Fermi-Liquid parameters is discussed. We conclude that the linear leading temperature dependence of the parameters is a generic feature of the 2D Fermi Liquid.

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arXiv2001

Leading Temperature Corrections to Fermi Liquid Theory in Two Dimensions

We calculate the basic parameters of the Fermi Liquid: the scattering vertex, the Landau interaction function, the effective mass, and physical susceptibilities for a model of two-dimensional (2D) fermions with a short ranged interaction at non-zero temperature. The leading temperature dependences of the spin components of the scattering vertex, the Landau function, and the spin susceptibility are found to be linear. T-linear terms in the effective mass and in the ``charge-sector''- quantities are found to cancel to second order in the interaction, but the cancellation is argued not to be generic. The connection with previous studies of the 2D Fermi-Liquid parameters is discussed.

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