Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice II

In this second paper, using N = 3 polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t, we show that a single unpaired fermion can co-exist with a correlated two particle Wigner molecule for intermediate values of the Coulomb energy to kinetic energy ratio r _s = UL/(2t ). This supports in an ultimate mesoscopic limit a possibility proposed by Andreev and Lifshitz for the thermodynamic limit: a quantum crystal may have delocalized defects without melting, the number of sites of the crystalline array being smaller than the total number of particles. When L = 6, the ground state exhibits four regimes as r_s increases: a Hartree-Fock regime, a first supersolid regime where a correlated pair co-exists with a third fully delocalized particle, a second supersolid regime where the third particle is partly delocalized, and eventually a correlated lattice regime. Received 22 October 2002 Published online 23 May 2003 RID="a" ID="a"e-mail: jpichard@cea.fr     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice. I

In 1969, Andreev and Lifshitz have conjectured the existence of a supersolid phase taking place at zero temperature between the quantum liquid and the solid. In this and a succeeding paper, we re-visit this issue for a few polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t. This paper is restricted to the magic number of particles N = 4 for which a square Wigner molecule is formed when U increases and to the size L = 6 suitable for exact numerical diagonalizations. When the Coulomb energy to kinetic energy ratio r _s = UL/(2t ) reaches a value r _s ^F ≈ 10, there is a level crossing between ground states of different momenta. Above r _s ^F, the mesoscopic crystallization proceeds through an intermediate regime ( r _s ^F < r _s < r _s ^W ≈ 28) where unpaired fermions with a reduced Fermi energy co-exist with a strongly paired, nearly solid assembly. We suggest that this is the mesoscopic trace of the supersolid proposed by Andreev and Lifshitz. When a random substrate is included, the level crossing at r _s ^F is avoided and gives rise to a lower threshold r _s ^F(W) < r _s ^F where two usual approximations break down: the Wigner surmise for the distribution of the first energy excitation and the Hartree-Fock approximation for the ground state. Received 21 June 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: jpichard@cea.fr     

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.     

Mixed valence on a pyrochlore lattice - as a geometrically frustrated magnet

Above 40 K, the magnetic susceptibility of the heavy Fermion spinel LiV₂O₄ has many features in common with those of geometrically frustrated magnetic insulators, while its room temperature resistivity comfortably exceeds the Mott-Regel limit. This suggests that local magnetic moments, and the underlying geometry of the pyrochlore lattice, play an important role in determining its magnetic properties. We extend a recently introduced tetragonal mean field theory for insulating pyrochlore antiferromagnets to the case where individual tetrahedra contain spins of different lengths, and use this as a starting point to discuss three different scenarios for magnetic and electronic transitions in LiV₂O₄. Received 12 March 2002 and Received in final form 3 May 2002 Published online 25 June 2002     

The two-dimensional t-t'-U model as a minimal model for cuprate materials

The addition to the Hubbard Hamiltonian of a t' diagonal hopping term, which is considered to be material dependent for high-T _c cuprate superconductors, is generally suggested to obtain a model capable to describe the physics of high-T _c cuprate materials. In this line of thinking, the two-dimensional t-t'-U model has been studied by means of the Composite Operator Method, which allows to determine the dynamics in a fully self-consistent way by use of symmetry requirements, as the ones coming from the Pauli principle. At first, some local quantities have been calculated to be compared with quantum Monte Carlo data. Then, the structure of the energy bands, the shape of the Fermi surface and the position of the van Hove singularity have been computed as functions of the model parameters and studied by the light of the available experimental data. The results of our study show that there exists two sets of parameters that allows the model to describe the relevant features of the 1-layer compounds Nd_2-xCe_xCuO₄ and La_2-xSr_xCuO₄. On the other hand, for the 2-layer compound YBa₂Cu₃O _{7 - δ} is not possible to find a reasonable set of parameters which could reproduce the position of the van Hove singularity as predicted by ARPES experiments. Hence, it results questionable the existence of an unique model that could properly describe the variety of cuprate superconductors, as the two-dimensional t-t'-U model was thought to be. Received 29 March 2000 and Received in final form 10 August 2000     

A theoretical analysis of the magnetic properties of La<Subscript>2</Subscript>CuO<Subscript>4</Subscript>

The magnetic properties of the La₂CuO₄ are analyzed by means of the paramagnetic solution of the Hubbard model within the composite operator method. The experimental findings of the inelastic neutron magnetic scattering [R. Coldea et al., Phys. Rev. Lett. 86, 5377 (2001)] for the spin spectrum, the spin-wave intensity and the behavior of the dispersion at the zone boundary are well described by our results although the difference in phase. The Hubbard model emerges has a minimal model capable to describe the anomalous magnetic behavior of such a strongly correlated material. Received 29 July 2002 / Received in final form 2 January 2003 Published online 14 March 2003     

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     

Coulomb repulsion versus Hubbard repulsion in a disordered chain

We study the difference between on site Hubbard and long range Coulomb repulsions for two interacting particles in a disordered chain. The system size L (in units of the lattice spacing) is of the order of the one particle localization length and the energies are taken near the band center. In the two cases, the limits of weak and strong interactions are characterized by uncorrelated energy levels and are separated by a crossover regime where the states are more extended and the spectra more rigid. U denoting the interaction strength and t the kinetic energy scale, the crossovers take place for interaction energy to kinetic energy ratios U/t and U/(2tL) of order one, for Hubbard and Coulomb repulsions respectively. While Hubbard repulsion can only yield weak critical chaos with intermediate spectral statistics, Coulomb repulsion can drive the two particle system to quantum chaos with Wigner-Dyson spectral statistics. The interaction matrix elements are studied to explain this difference. Received 21 March 2000 and Received in final form 5 February 2001     

On the nature of striped phases: striped phases as a stage of “melting” of 2D crystals

We discuss striped phases as a state of matter intermediate between two extreme states: a crystalline state and a segregated state. We argue that this state is very sensitive to weak interactions, compared to those stabilizing a crystalline state, and to anisotropies. Moreover, under suitable conditions a 2D system in a striped phase decouples into (quasi) 1D chains. These observations are based on results of our studies of an extension of a microscopic quantum model of crystallization, proposed originally by Kennedy and Lieb.     

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     

Off-diagonal long-range order in a supersymmetric integrable model of correlated electrons

A new model for correlated electrons is presented which is integrable in one-dimension. The symmetry algebra of the model is the Lie superalgebra gl(2|1) which depends on a continuous free parameter. This symmetry algebra contains the pairing algebra as a subalgebra which is used to show that the model exhibits Off-Diagonal Long-Range Order in any number of dimensions. Received: 9 December 1997 / Revised: 12 February 1998 / Accepted: 17 March 1998     

Localization properties of two interacting particles in a quasi-periodic potential with a metal-insulator transition

We study the influence of many-particle interactions on a metal-insulator transition. We consider the two-interacting-particle problem for onsite interacting particles on a one-dimensional quasiperiodic chain, the so-called Aubry-André model. We show numerically by the decimation method and finite-size scaling that the interaction does not modify the critical parameters such as the transition point and the localization-length exponent. We compare our results to the case of finite density systems studied by means of the density-matrix renormalization scheme. Received 28 June 2001     

Violation of the Luttinger sum rule within the Hubbard model on a triangular lattice

The frequency-moment expansion method is developed to analyze the validity of the Luttinger sum rule within the Mott-Hubbard insulator, as represented by the generalized Hubbard model at half filling and large U. For the particular case of the Hubbard model with nearest-neighbor hopping on a triangular lattice lacking the particle-hole symmetry results reveal substantial violation of the sum rule.     

Interplay of charge, spin, orbital and lattice correlations in colossal magnetoresistance manganites

We derive a realistic microscopic model for doped colossal magnetoresistance manganites, which includes the dynamics of charge, spin, orbital and lattice degrees of freedom on a quantum mechanical level. The model respects the SU(2) spin symmetry and the full multiplet structure of the manganese ions within the cubic lattice. Concentrating on the hole doped domain ( 0≤x≤0.5) we study the influence of the electron-lattice interaction on spin and orbital correlations by means of exact diagonalisation techniques. We find that the lattice can cause a considerable suppression of the coupling between spin and orbital degrees of freedom and show how changes in the magnetic correlations are reflected in dynamic phonon correlations. In addition, our calculation gives detailed insights into orbital correlations and demonstrates the possibility of complex orbital states. Received 4 September 2002 / Received in final form 8 November 2002 Published online 31 December 2002     

Remnant Fermi surface in a pseudogap regime of the two-dimensional Hubbard model at finite temperature

A precursor effect on the Fermi surface in the two-dimensional Hubbard model at finite temperatures near the antiferromagnetic instability is studied using three different itinerant approaches: the second order perturbation theory, the paramagnon theory (PT), and the two-particle self-consistent (TPSC) approach. In general, at finite temperature, the Fermi surface of the interacting electron systems is not sharply defined due to the broadening effects of the self-energy. In order to take account of those effects we consider the single-particle spectral function A(, 0) at the Fermi level, to describe the counterpart of the Fermi surface at T = 0. We find that the Fermi surface is destroyed close to the pseudogap regime due to the spin-fluctuation effects in both PT and TPSC approaches. Moreover, the top of the effective valence band is located around = (π/2,π/2) in agreement with earlier investigations on the single-hole motion in the antiferromagnetic background. A crossover behavior from the Fermi-liquid regime to the pseudogap regime is observed in the electron concentration dependence of the spectral function and the self-energy. Received 8 September 2000 and Received in final form 20 December 2000     

Quantum charge density fluctuations and the phase transition in Ce

We have calculated the quantum quadrupolar interaction due to charge density fluctuations of localized 4f-electrons in Ce by taking into account the angular dependence, the degeneracy of the localized 4f -orbitals and the spin-orbit coupling. The calculated crystal field of 4 f electronic states is in good agreement with neutron diffraction measurements. We show that orientational ordering of quantum quadrupoles drives a phase transition at K which we assign with the transformation. In the phase the centers of mass of the Ce atoms still form a face centered cubic lattice. The theory accounts for the first order character of the transition and for the cubic lattice contraction which accompanies the transition. The transition temperature increases linearly with pressure. Our approach does not involve Kondo spin fluctuations as the significant process for the phase transition. Received 19 October 1998     

Phase diagram of the spin extended model

The quantum phase transition in the ground state of the extended spin S = 1/2 XY model has been studied in detail. Using the exact solution of the model the low temperature thermodynamics, as well as the ground state phase diagram of the model in the presence of applied uniform and/or staggered magnetic field are discussed. Received 29 November 2002 / Received in final form 24 February 2003 Published online 11 April 2003 RID="a" ID="a"e-mail: japa@iph.hepi.edu.ge     

Ground-state properties of the Falicov-Kimball model in one and two dimensions

A new numerical method is used to study the ground-state properties of the spinless Falicov-Kimball model in one and two dimensions. The resultant solutions are used to examine the phase diagram of the model as well as possibilities for valence and metal-insulator transitions. In one dimension a comprehensive phase diagram of the model is presented. On the base of this phase diagram, the complete picture of valence and metal-insulator transitions is discussed. In two dimensions the structure of ground-state configurations is described for intermediate interactions between f and d electrons. In this region the phase separation and metal-insulator transitions are found at low f-electron concentrations. It is shown that valence transitions exhibit a staircase structure. Received 20 October 2000     

Self-energy-functional approach to systems of correlated electrons

The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a certain reference system. The variational scheme allows to construct new non-perturbative and thermodynamically consistent approximations. Numerical results illustrate the practicability of the method. Received 13 January 2003 / Received in final form 5 March 2003 Published online 24 April 2003