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arXiv:0805.3956 · Physical Review B

Ground-state phase diagrams of the generalized Falicov-Kimball model with Hund coupling

R. Lemański, Jakub Wrzodak

Published Aug 14, 2008• 20 citations
arXivHTMLPDF

Abstract

Charge and spin orderings are studied on the simplest one-dimensional (1D) and the two-dimensional (2D) square lattices within the generalized Falicov-Kimball model with Hund coupling between localized and itinerant electrons. Using the restricted phase diagram method (RPDM), a number of simple rules of formation of various sorts of ground-state phases have been detected. In particular, relationships between density of current carriers (electrons or holes) and type of charge and magnetic arrangement have been determined. In two dimensions in the mixed-valence regime, only axial stripes (vertical or horizontal) have been found for intermediate values of the coupling constants. They are composed of ferromagnetic or antiferromagnetic chains interchanged with nonmagnetic ones. For band fillings close to the half filling, stripe phases oriented along one of the main diagonal direction are formed. The results suggest the possibility of tuning modulations of charge and magnetic superstructures with a change in doping.

DOI
10.1103/physrevb.78.085118

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Charge and spin orderings are studied on the simplest one-dimensional (1D) and the two-dimensional (2D) square lattices within the generalized Falicov-Kimball model with Hund coupling between localized and itinerant electrons. Using the restricted phase diagram method (RPDM), a number of simple rules of formation of various sorts of ground-state phases have been detected. In particular, relationships between density of current carriers (electrons or holes) and type of charge and magnetic arrangement have been determined. In two dimensions in the mixed-valence regime, only axial stripes (vertical or horizontal) have been found for intermediate values of the coupling constants. They are composed of ferromagnetic or antiferromagnetic chains interchanged with nonmagnetic ones. For band fillings close to the half filling, stripe phases oriented along one of the main diagonal direction are formed. The results suggest the possibility of tuning modulations of charge and magnetic superstructures with a change in doping.
The Falicov-Kimball model supplemented with the Ising-type Hund coupling describes charge and magnetic order induced by on-site, charge-, and spin-dependent interactions between itinerant electrons and localized ions. Motivated by a discovery of the rich structure of ground-state phase diagrams containing various charge and magnetic superstructures, we analyze the energy spectrum and determine numerically finite temperature properties of the model on the square $4\ifmmode\times\else\texttimes\fi{}4$ cluster at half filling. For the density of magnetic ions equal to 1 and 1/2 and not too small coupling constants we show that many-electron collective excitations derived from changes in positions of the ions or inversions their spins have much lower energy than single-electron excitations. From an analysis of the excitation spectrum structure we derive effective interactions between the ions. When the coupling constants are large enough the interactions reduce to two-body forces between ions occupying the nearest-neighboring sites. Finite-temperature characteristics and temperatures of transformation from charge or magnetically ordered to disordered phases are determined in the wide range of the interaction couplings.
The extrapolation of small-cluster exact-diagonalization calculations and the Monte Carlo method is used to study the spin-one-half Falicov-Kimball model extended by the spin-dependent Coulomb interaction (J) between the localized f and itinerant d electrons as well as the on-site Coulomb interaction (U f f ) between the localized f electrons.It is shown that in the symmetric case the ground-state phase diagram of the model has an extremely simple structure that consists of only two phases, and namely, the charge-density-wave phase and the spin-density-wave phase.The nonzero temperature studies showed that these phases persist also at finite temperatures.The same calculations that we performed for unsymmetric case showed that charge and spin ordering can be destroyed simultaneously or consecutively.
We determine the spin and charge orders in the ground state of the doped two-dimensional (2D) Hubbard model in its simplest form, namely with only nearest-neighbor hopping and on-site repulsion. At half-filling, the ground state is known to be an antiferromagnetic Mott insulator. Doping Mott insulators is believed to be relevant to the superconductivity observed in cuprates. A variety of candidates have been proposed for the ground state of the doped 2D Hubbard model. A recent work employing a combination of several state-of-the-art numerical many-body methods established the stripe order as the ground state near 1/81/81/8 doping at strong interactions. In this paper, we apply one of these methods, the cutting-edge constrained-path auxiliary field quantum Monte Carlo (AFQMC) method with self-consistently optimized gauge constraints, to systematically study the model as a function of doping and interaction strength. With careful finite size scaling based on large-scale computations, we map out the ground state phase diagram in terms of its spin and charge order. We find that modulated antiferromagnetic order persists from near half-filling to about 1/51/51/5 doping. At lower interaction strengths or larger doping, these ordered states are best described as spin-density waves, with essentially delocalized holes and modest oscillations in charge correlations. When the charge correlations are stronger (large interaction or small doping), they are best described as stripe states, with the holes more localized near the node in the antiferromagnetic spin order. In both cases, we find that the wavelength in the charge correlations is consistent with so-called filled stripes.
We consider a one-dimensional Hund lattice model where a conducting band is coupled with localized spins s = 1/2 interacting antiferromagnetically, with coupling constant J , and investigate the ground state phase diagram as a function of both the exchange coupling J and the band filling, n . From spin structure factor measurements we found different evolving magnetic orderings in the ground state related to the particle distribution in the systems, although no charge density waves are formed, as found from density-density correlation function measurements. We study the quasiparticle formation and phase separation using the density-matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems.
The observation of charge stripe order in the doped nickelate and cuprate materials has motivated much theoretical effort to understand the underlying mechanism of the stripe phase. Numerical studies of the Hubbard model show two possibilities: (i) stripe order arises from a tendency toward phase separation and its competition with the long-range Coulomb interaction or (ii) stripe order inherently arises as a compromise between itinerancy and magnetic interactions. Here we determine the restricted phase diagram of the two-dimensional Falicov-Kimball model and see that it displays rich behavior illustrating both possibilities in different regions.
We examine the spinless one-dimensional Falicov-Kimball model (FKM) below half filling, addressing both the binary alloy and valence transition interpretations of the model. Using a nonperturbative technique, we derive an effective Hamiltonian for the occupation of the localized orbitals, providing a comprehensive description of charge order in the FKM. In particular, we uncover the contradictory ordering roles of the forwardscattering and backscattering itinerant electrons: the latter are responsible for the crystalline phases, while the former produces the phase separation. We find an Ising model describes the transition between the phase separated state and the crystalline phases; for weak coupling we present the critical line equation, finding excellent agreement with numerical results. We consider several extensions of the FKM that preserve the classical nature of the localized states. We also investigate a parallel between the FKM and the Kondo lattice model, suggesting a close relationship based upon the similar orthogonality catastrophe physics of the associated single-impurity models.