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Wilson Fermions at Finite Density as a Band Theory

José L. Alonso, Luis Fernández, Víctor Martín-Mayor

Published May 6, 1999• 0 citations
OpenAlex

Abstract

We analyze the feasibility of using Wilson fermions at finite density to study the physics of conduction electrons in band theory. We only include the interaction of the fermions with an external electromagnetic field. We study properties such as the density of states or the electric conductivity, both by analytical means and with numerical methods based on a path-integral formalism, finding a nice agreement. The numerical methods are generalizable to systems with dynamical interactions. PACS numbers: 71.20.-b, 71.10.Fd, 11.15.Ha 1

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Physical Review A•Mar 1, 1989•22 citations
We analyze the feasibility of using Wilson fermions at finite density to study the physics of conduction electrons in band theory. We only include the interaction of the fermions with an external electromagnetic field. We study properties such as the density of states or the electric conductivity, both by analytical means and with numerical methods based on a path-integral formalism, finding a nice agreement. The numerical methods are generalizable to systems with dynamical interactions. PACS numbers: 71.20.-b, 71.10.Fd, 11.15.Ha 1
Lectures deal with the theory of electronic transport, in particular with the electrical conductivity, in systems dominated by strong electron ‐ electron repulsion. The concept of charge stiffness is introduced to distinguish conductors and insulators at T = 0, but as well usual resistors, possible ideal conductors and ideal insulators at finite temperature. It is shown that the latter singular transport appears in many integrable systems of interacting fermions, the evidence coming from the relation with level dynamics, from the existence of conserved quantities as well as from numerical studies and exact results. Then, exact duagonalization approaches for the calculation of static and dynamical quantities in small correlated systems are described, with the emphasis on the finite‐temperature Lanczos method applicable to transport quantities. Finally, anomalous dynamical conductivity within the planar single‐band model is discussed in relation with experiments on cuprates.
Cutting-edge technology needs small, ultrafast devices, operational in a wide range of regimes. This calls for solids with novel, unconventional and tailorable properties. Great progress is expected from materials in which electron-electron and electron-phonon correlations strongly affect the dynamics ( i.e. "unforeseen" useful properties are expected to be most likely found in systems with complex behavior). In spite of the potentially huge technological pay-off, our understanding of these systems is rather incomplete, especially in non-equilibrium. Often, with knowledge of systems or phenomena at an early stage, it is rewarding to resort to model, simplified descriptions. This strategy is used in this thesis, where we study several models lattice systems via density-functional theory. The latter is a well established approach (in fact, it is the current method of choice) for investigations of real materials. In our research, we focussed on little understood properties of interacting many-particle systems, such as the time-dependent conduction properties of electronic devices in the presence of interactions, disorder, and lattice vibrations, or the expansion of ultracold fermion clouds in 3D optical lattices. All these systems were described in terms of Hubbard-type interactions for the electrons, and Holstein-type electron-phonon interactions. Our results show interesting features due to the interactions which depend on dimensionality; they also show a dynamical crossover for several properties, due to the competition between disorder and interaction. Finally, when lattice vibrations are included, we showed how it is possible to manipulate in a controlled way the nuclear dynamics of molecular device via fast electronic external fields, of potential interest for technologies employing nanomolecular motors.
Path integral Monte Carlo simulations have been carried out for a system of interacting fermionic particles in one dimension. Due to the fact that the sign problem can be completely eliminated for one-dimensional systems, such simulations allow one to obtain accurate energies and particle densities in arbitrary external potentials. Two cases were considered: electrons in the field of a uniform neutralizing background and in an effective field of atoms on a lattice. In the latter case, a clear asymmetry of the charge density distribution of conducting electrons and holes has been observed.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. \nIf electron-electron interactions are strong, theoretical and numerical treatment of these systems becomes challenging. In this thesis a numerical approach is developed to address these systems, \ntreating both interactions and disorder on equal footing. \nThe approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. \nTerletska et al. applied the ideas of the dual fermion approach to disordered non-interacting systems. In this approach, the replica trick is used to integrate out the disorder in favor of an effective electron-electron interaction. \nWe extended the approach from Terletska et al. to treat disordered interacting systems. \n \nDual Fermions allow to take into account non-local fluctuations by means of a perturbative expansion around an impurity problem. The impurity reference system is determined self-consistently, analogously to the dynamical mean-field \ntheory. \nThe perturbative expansion is expected to yield good results for small and large values of interaction strength and disorder. A priori, it is not clear what to expect for intermediate values, \nbut experience shows that oftentimes good results are obtained for this region. \n \nAn advantage of the dual fermion approach is that there is no sign-problem for a single orbital model if quantum Monte Carlo is used to solve the interacting reference system. \nAdditionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. \nThus, the dual fermion approach allows to address regions of parameter space that are not accessible to lattice quantum Monte Carlo calculations or cluster extension of dynamical mean-field theory. \nCluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. \n \nThe new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. \nFor both models, the algorithm is tested in one dimension for the single particle Green function and compared to the dynamical cluster approximation to estimate the quality of the results. \nThe Anderson-Falicov-Kimball model is studied further in two dimensions and the phase diagram on the disorder-interaction plane is calculated from both the single particle Green function and the dc conductivity. \n \nFor the Anderson-Hubbard model, the antiferromagnetic phase transition, the Mott transition and the Anderson transition are investigated in three dimensions. The dynamical mean-field theory results are \nqualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. \nWe found a qualitative difference between the dual fermion approach and dynamical mean-field theory for the temperature dependence of the hysteresis of the double occupancy. The dual fermion result \nshows a decreasing lower critical interaction strength for decreasing temperature, which is in contrast with the dynamical mean-field result that shows an increase of the lower critical interaction strength. \nThis behavior happens for small temperatures that are not accessible using for example the dynamical cluster approximation, thus highlighting the usefulness of the dual fermion approach. \nWe found this behavior for all values of the disorder that we considered.
The Fermi-liquid transport theory of electrical conductivity formulated by Eliashberg [Zh. Eksp. Teor. Fiz. 41, 1241 (1961)] is further developed, using the analytic continuation of the finite-temperature Ward-Takahashi relations obtained by the present author [Ann. Phys. (N.Y.) 173, 226 (1987)] to maintain the theoretical consistency of approximation schemes for solving the Bethe-Salpeter equation. In particular, the finite-temperature Ward-Takahashi relations corresponding to the local conservation of the electron number density and to the conservation of the electron momentum are considered. A general expression for the electrical conductivity in terms of the proper vertex part is also obtained. In the formula, cancellation of the quasiparticle renormalization factors at the Fermi surface is explicitly shown in a general way without assuming a particular model. In the case that the electrons are scattered by phonons, the formula gives the Gr\"uneisen-Bloch formula for the on-shell phonons. For the impurity resistivity, the theory of Edwards [Philos. Mag. 3, 1020 (1958)] is developed to finite temperature by introducing a hypothetical boson field that replaces the impurity averaging.