Calculation of photoemission spectra of the doped Mott insulator using LDA+DMFT(QMC)

The spectral properties of La_1–xSr_xTiO₃, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), and introduces the missing correlations by the dynamical mean-field theory (DMFT), using numerically exact quantum Monte-Carlo (QMC) techniques to solve the resulting self-consistent multi-band single-impurity problem. The results of the LDA+DMFT(QMC) approach for the photoemission spectra of La_1–xSr_xTiO₃ are in good agreement with experiment and represent a considerable qualitative and quantitative improvement on standard LDA calculations. Received 20 May 2000 and Received in final form 27 July 2000     

Kinks and d-waves from phonons: The intermediate coupling story

I present results from an approach that extends the Eliashberg theory by systematic expansion in the vertex function; an essential extension at large phonon frequencies, even for weak coupling. In order to deal with computationally expensive double sums over momenta, a dynamical cluster approximation (DCA) approach is used to incorporate momentum dependence into the Eliashberg equations. First, I consider the effects of introducing partial momentum dependence on the standard Eliashberg theory using a quasi-local approximation; which I use to demonstrate that it is essential to include corrections beyond the standard theory when investigating d-wave states. Using the extended theory with vertex corrections, I compute electron and phonon spectral functions. A kink in the electronic dispersion is found in the normal state along the major symmetry directions, similar to that found in photo-emission from cuprates. The phonon spectral function shows that for weak coupling Wλ<ω₀, the dispersion for phonons has weak momentum dependence, with consequences for the theory of optical phonon mediated d-wave superconductivity, which is shown to be 2nd order in λ. In particular, examination of the order parameter vs. filling shows that vertex corrections lead to d-wave superconductivity mediated via simple optical phonons. I map out the order parameters in detail, showing that there is significant induced anisotropy in the superconducting pairing in quasi-2D systems.     

Exact solution for a degenerate Anderson impurity in the limit embedded into a correlated host

We consider the one-dimensional t - J model, which consists of electrons with spin S on a lattice with nearest neighbor hopping t constrained by the excluded multiple occupancy of the lattice sites and spin-exchange J between neighboring sites. The model is integrable at the supersymmetric point, J = t. Without spoiling the integrability we introduce an Anderson-like impurity of spin S (degenerate Anderson model in the limit), which interacts with the correlated conduction states of the host. The lattice model is defined by the scattering matrices via the Quantum Inverse Scattering Method. We discuss the general form of the interaction Hamiltonian between the impurity and the itinerant electrons on the lattice and explicitly construct it in the continuum limit. The discrete Bethe ansatz equations diagonalizing the host with impurity are derived, and the thermodynamic Bethe ansatz equations are obtained using the string hypothesis for arbitrary band filling as a function of temperature and external magnetic field. The properties of the impurity depend on one coupling parameter related to the Kondo exchange coupling. The impurity can localize up to one itinerant electron and has in general mixed valent properties. Groundstate properties of the impurity, such as the energy, valence, magnetic susceptibility and the specific heat coefficient, are discussed. In the integer valent limit the model reduces to a Coqblin-Schrieffer impurity. Received: 31 December 1997 / Accepted: 17 March 1998     

Pressure induced valence transitions in the Anderson lattice model

We apply the equation of motion method to the Anderson lattice model, which describes the physical properties of heavy fermion compounds. In particular, we focus here on the variation of the number of f electrons with pressure, associated to the crossover from the Kondo regime to the intermediate valence regime. We treat here the non-magnetic case and introduce an improved approximation, which consists of an alloy analogy based decoupling for the Anderson lattice model. It is implemented by partial incorporation of the spatial correlations contained in higher-order Green's functions involved in the problem that have been formerly neglected. As it has been verified in the framework of the Hubbard model, the alloy analogy avoids the breakdown of sum rules and is more appropriate to explore the asymmetric case of the periodic Anderson Hamiltonian. The densities of states for a simple cubic lattice are calculated for various values of the model parameters V, t, E_f, and U.     

Superconductivity in weakly correlated electron systems

We study the influence of the short-ranged Hubbard correlation U between the conduction electrons on the Cooper pair formation in normal (s-wave) superconductors. The Coulomb correlation is considered within the standard second order perturbation theory, which becomes exact in the weak coupling limit but goes beyond the simple Hartree-Fock treatment by yielding a finite lifetime of the quasiparticles at finite temperature. An attractive pairing interaction V, which may be mediated by the standard electron-phonon mechanism, is considered between nearest neighbor sites. A critical value for the attractive interaction is required to obtain a superconducting state. For finite temperature a gapless superconductivity is obtained due to the finite lifetime of the quasiparticles, i.e. the Coulomb correlation has a pair-breaking influence. The energy gap and depend very sensitively on U, V and band filling n and develop a maximum away from half filling as function of n. The ratio varies with n, being higher than the BCS value near half filling and reaching the BCS value for lower n. Received 17 February 1999     

Magnetic fluctuations in coupled inequivalent Hubbard layers as a model for

We investigate, within the fluctuation-exchange approximation, a correlated-electron model for represented by two inequivalent Hubbard layers coupled by an interlayer hopping . An energy offset is introduced in order to produce a different charge carrier concentration in the two layers. We compare several single-particle and magnetic excitations, namely, the single particle scattering rate, the spectral function and the spin lattice as well as spin-spin relaxation times in the two layers as a function of . We show that the induced interlayer magnetic coupling produces a tendency to “equalization” of the magnetic properties in the two layers whereby antiferromagnetic fluctuations are suppressed in the less doped layer and enhanced in the heavily doped one.The strong antiferromagnetic bilayer coupling causes the charge carriers in the plane with larger doping concentration to behave similar to those of the underdoped layer, they are coupled to. This effect grows for decreasing temperature. For high temperatures or if both layers are optimally or overdoped, i.e. when the antiferromagnetic correlation length becomes of the order or smaller than one lattice site the charge carrier and magnetic dynamics of the two layers is disconnected and the equalization effect disappears. These results are in good agreement with NMR experiments on by Stern et al. [Phys. Rev B 51, 15478 (1995)]. We also compare the results with calculations on bilayer systems with equivalent layers as models for the constituent compounds and . Received: 28 August 1998     

Kondo insulators in the periodic Anderson model: a local moment approach

The symmetric periodic Anderson model is well known to capture the essential physics of Kondo insulator materials. Within the framework of dynamical mean-field theory, we develop a local moment approach to its single-particle dynamics in the paramagnetic phase. The approach is intrinsically non-perturbative, encompasses all energy scales and interaction strengths, and satisfies the low-energy dictates of Fermi liquid theory. It captures in particular the strong coupling behaviour and exponentially small quasiparticle scales characteristic of the Kondo lattice regime, as well as simple perturbative behaviour in weak coupling. Particular emphasis is naturally given to strong coupling dynamics, where the resultant clean separation of energy scales enables the scaling behaviour of single-particle spectra to be obtained. Received 19 December 2002 Published online 14 March 2003     

Effect of Pressure on Heavy-Fermion Metals

In this paper, we introduce a microscopic theory for the heavy-fermion metals under applied pressure in the framework of the slave-boson mean-field approximation of the U = ∞ Anderson lattice model. The density of states for ƒ electrons and its variation with the pressure are calculated self-consistently The pressure-dependencies of the low-temperature specific-heat coefficient, magnetic susceptibility, and the resistivity in the electron-type and hole-type heavy-fermion metals are obtained. The results provide a unified explanation on the two opposite pressure-dependent effects observed in Ce-based and Yb-based compounds.     

Mixed spin transverse Ising model with longitudinal random crystal field interactions

The effect of a longitudinal random crystal field interaction on the phase diagrams of the mixed spin transverse Ising model consisting of spin-1/2 and spin-1 is investigated within the finite cluster approximation based on a single-site cluster theory. In order to expand a cluster identity of spin-1, we transform the spin-1 to spin-1/2 representation containing Pauli operators. We derive the state equations applicable to structures with arbitrary coordination number N. The phase diagrams obtained in the case of a honeycomb lattice (N=3) and a simple-cubic lattice (N=6), are qualitatively different and examined in detail. We find that both systems exhibit a variety of interesting features resulting from the fluctuation of the crystal field interactions. Received: 13 February 1998 / Accepted: 17 March 1998     

On the Optical Conductivity of Kondo Insulators

The temperature-dependent optical conductivity of a Kondo insulator for different temperatures with impurity doping on the conduction band is studied within the U = ∞ Anderson lattice model in the framework of a slave-boson mean-field theory under the coherent potential approximation. The results show that the depletion of the optical conductivity in low-frequency region decreases with increasing of the temperature, and the system exhibits a transition between a low-temperature insulating phase and a high-temperature metallic phase. With increasing of the impurity concentration, the effect of the impurity scattering could result in a nearly temperature-independent gap behavior. The numerical results on the localization of the electron and its variation with temperature are also discussed with the help of optical sum rule.     

Tracer diffusion and correlations in ordered adsorption systems with defect-controlled transport mechanisms

In this study we develop a theory of tracer diffusion in 2D lattice-gas systems with strongly repulsive nearest neighbor interactions. The study is performed for a square lattice in the vicinity of half monolayer coverage. In this case the lattice gas forms a highly-ordered c phase. The adatom kinetics is reduced to the problem of random walks of long-living structural defects. The correlated motion of tracer-defect pairs is considered. Equations for correlation functions of tracer-vacancy, tracer-excessive adatoms and tracer-dimer pairs are derived and solved in terms of microscopic jump probabilities of defects. The solutions are exact in the case of dominant single defect transport mechanisms. In the case of dimer transport we applied the approximation of short-range correlation length. The values obtained for the correlation factor are in good agreement with the results of computer simulations in the over-stoichiometric range, while for sub-stoichiometric coverages the agreement is not very good. Received 20 September 1999 and Received in final form 14 April 2000     

Symmetry Breaking in Finite Volume (Ⅱ)

Using a Hamiltonian approach and the adiabatic approximation, the low-lying spectrum of the lattice O (N) model in the broken phase is analyzed to the next to leading order. It is seen that these corrections appear as a systematic expansion in the inverse power of the lattice size L in the large volume limit.     

Electric quadrupole interactions and the γ–α phase transition in Ce: the role of conduction electrons

We present a theoretical model of the “isostructural" - phase transition in Ce which is based on quadrupolar interactions due to coupled charge density fluctuations of 4f electrons and of conduction electrons. The latter are treated in tight-binding approximation. The - transition is described as an orientational ordering of quadrupolar electronic densities in a structure. The quadrupolar order of the conduction electron densities is complementary to the quadrupolar order of 4f electron densities. The inclusion of conduction electrons leads to an increase of the lattice contraction at the - transition in comparison to the sole effect of 4f electrons. We calculate the Bragg scattering law and suggest synchrotron radiation experiments in order to check the structure. Received 21 September 1999 and Received in final form 2 May 2000     

Super lattice formation of an array of volatile wetting droplets

For an ordered array of critical volatile wetting droplets the formation of a super lattice by an Ostwald-ripening-like competition process is considered. The underlying diffusion problem is treated within a quasistatic approximation and to first order in the inverse droplets distance. The approach is rather general but a square lattice and a triangular lattice are studied explicitly. Dispersion relations for the super lattice growth of these arrays are calculated. Received 29 November 1999 and Received in final form 15 February 2000     

Effective field theory for dilute fermions with pairing

Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory (DFT) for medium and heavy nuclei. An effective action formalism for local composite operators leads to a free-energy functional that includes pairing by applying an inversion method order by order in the EFT expansion. A consistent renormalization scheme is demonstrated for the uniform system through next-to-leading order, which includes induced-interaction corrections to pairing.     

Dynamical properties of low-dimensional and spin-Peierls systems

Properties of low-dimensional spin-Peierls systems are described by using a one-dimensional S =1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector (whose contribution is expected to be dominant). By exact diagonalizations of small rings with up to 24 sites supplemented by a finite size scaling analysis, static and dynamical properties are investigated. Numerical evidences are given for a spontaneous discrete symmetry breaking towards a spin gapped phase with a frozen lattice dimerization. Special emphasis is put on the comparative study of the two inorganic spin-Peierls compounds CuGeO₃ and NaV₂O₅ and the model parameters are determined from a fit of the experimental spin gaps. We predict that the spin-phonon coupling is 2 or 3 times larger in NaV₂O₅ than in CuGeO₃. Inelastic neutron scattering spectra are calculated and similar results are found in the single phonon mode approximation and in the model including a static dimerization. In particular, the magnon S =1 branch is clearly separated from the continuum of triplet excitations by a finite gap. Received: 30 July 1997 / Revised: 16 September 1997 / Accepted: 10 October 1997     

Linear quantum Enskog equation. I. Homogeneous quantum fluids

The quantum-statistical generalization of the well-known classical, linear revised Enskog equation is derived for spatially uniform systems. This new quantum kinetic equation allows the study of equilibrium time correlation functions and their associated transport coefficients of normal quantum fluids where static correlations and degeneracy effects due to particle statistics (both are treated exactly) are important. Furthermore, we derive the quantum-statistical analog of the classical ring operator. These microscopic and systematic derivations are based on a recently developed superoperator formalism (including cluster expansion techniques) that, as a main feature, allows a clear distinction between static and dynamic correlations, which is crucial in the discussion of the Enskog approximation.     

Simple approximation scheme for the Anderson impurity Hamiltonian

A simple approximation scheme is presented for solving the Anderson impurity model within the Noncrossing Approximation (NCA). It is shown that with it the computations reduce to an extent that the scheme can be readily applied to interpret different experiments. The theory is applied to calculate the temperature dependence of the quadrupole moment and of the static and dynamic magnetic susceptibility. The effects of the crystalline electric field (CEF) are thereby incorporated. A comparison of the static susceptibility with exact Bethe ansatz results is given, when the effect of the CEF is neglected. Comparisons with the numerically exact solutions of the NCA are made where they are available. The application of the present theory to YbCu₂Si₂ is discussed.     

Magnetic lattice gas of molecules with internal structure

A model of a lattice gas is considered in which molecules interact via three kinds of forces: short-ranged intra-molecular magnetic (producing a net magnetic moment per particle), long-ranged magnetic between those moments and finally long-ranged non-magnetic. Using the molecular field approximation for both kinds of the long-ranged forces and calculating exactly the contribution from the short-ranged interactions, we construct and discuss phase diagrams for the system. We show that the location of the (multi-) critical points is quite sensitive to the strength and/or sign of the intra-molecular interaction, as well as to the form of the molecules.     

Multi-orbital Anderson models and the Kondo effect: a NCA study enhanced by vertex corrections

The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity models, which exhibit modified versions of the Kondo effect. We present a systematic study of a multi-orbital Anderson-like model, based on a new semi-analytical impurity solver which goes beyond simple modifications of the well known NCA. We discuss one-particle excitation spectra and in particular the role of level positions and Coulomb-matrix elements. It is shown that the low-energy region as well as the overall features of spectra critically depend on the model parameters and on the quality of the approximations used. Recent photoelectron experiments and corresponding existing calculations are put into perspective. An interesting crossover scenario between different regimes of ground states with characteristically different local correlations is uncovered.