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arXiv:1203.1726 · Physical Review B

Ferromagnetism and nonlocal correlations in the Hubbard model

Stefan W. Henning, Wolfgang Nolting

Published Mar 16, 2012• 1 citation
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Abstract

We study the possibility and stability of band ferromagnetism in the single-band Hubbard model for the simple cubic (sc) lattice. A nonlocal self-energy is derived within a modified perturbation theory. Results for the spectral density and quasiparticle density of states are shown with special attention to the effects of $\mathbf{k}$ dependence. The importance of nonlocal correlations for the fulfillment of the Mermin-Wagner theorem is our main result. A phase diagram showing regions of ferromagnetic order is calculated for the three-dimensional lattice. Besides, we show results for the optical conductivity and prove that the renormalized one-loop contribution to the conductivity already cancels the Drude peak exactly in case of a local self-energy which is not true anymore for a nonlocal self-energy.

DOI
10.1103/physrevb.85.125114

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We study the possibility and stability of band ferromagnetism in the single-band Hubbard model for the simple cubic (sc) lattice. A nonlocal self-energy is derived within a modified perturbation theory. Results for the spectral density and quasiparticle density of states are shown with special attention to the effects of k\mathbf{k}k dependence. The importance of nonlocal correlations for the fulfillment of the Mermin-Wagner theorem is our main result. A phase diagram showing regions of ferromagnetic order is calculated for the three-dimensional lattice. Besides, we show results for the optical conductivity and prove that the renormalized one-loop contribution to the conductivity already cancels the Drude peak exactly in case of a local self-energy which is not true anymore for a nonlocal self-energy.
We consider a Hubbard model with occupation dependent hopping integrals. Using the Hartree-Fock (H-F) approximation and the new Green function approach with inter-site kinetic averages included, we analyze the influence of the correlated hopping on ferromagnetic ordering. The influence of correlated hopping on the nonlocal quasiparticle energies and corresponding k-dependent spectral weights is included. In addition we obtain the shift of the spin bands which is a major factor in creating spontaneous ferromagnetism. At some parameters of the model the correlated hopping effect is strong enough to achieve saturated ferromagnetism. This state may be obtained at the asymmetric density of states (DOS) and the Fermi energy located in the region of large spectral weight near the band edge. The results are compared with DMFT-Quantum Monte Carlo calculations and with the Hubbard III approximation which includes the correlated hopping effect.
In the general frame of a modified many-body perturbation theory, the single-band Hubbard model is treated in the limit of weak electron-electron interaction. In this modification the decomposition of the Hamiltonian into an effective free system and an effective perturbation is rearranged iteratively in each order of the formalism, resulting in a successive reduction of the interaction part. In comparison with conventional perturbation techniques, this means an extended range of validity. Imposing thermodynamic self-consistency, we calculate the wave-vector-dependent electronic self-energy up to second order and analyze the influence of the Coulomb correlations. Several well-known physical properties of the Hubbard model are recovered in characteristic single-particle quantities. Therefore, the effect of the band occupation n and the electron-electron repulsion U on spectral densities, band structures, densities of states, magnetization, etc. is investigated in detail. Some of the most remarkable results are: first, a splitting of the free Bloch band into two quasiparticle subbands when the coupling strength reaches moderate values. These subbands are linked by a small damping-induced background in the density of states and are separated roughly by an energy of the order of U. In addition, the upper subband is shifted to higher energies in the spectrum proportionally to U while the lower one is nearly fixed. Second, we found a paramagnetic-ferromagnetic phase diagram that has a critical coupling strength Uc{U}_{c}Uc​ and exhibits strong indications of a lower critical occupation number nc{n}_{c}nc​. There is no spontaneous magnetization in the system for parameters smaller than these values. Compared with the Stoner model, one thus obtains striking improvements. In many cases our conclusions for the weak-coupling limit are qualitatively in good agreement with well-known results in the strong-correlation regime.
The sum rule for the moments of the spectral density is discussed for the single-band Hubbard model. It is shown that respecting the sum rule up to the order m = 3 is conceptually important for a qualitatively correct description of the quasi-particle band structure in the strong-correlation regime. Different analytical approximations for the self-energy are analyzed with respect to their compatibility with the moment sum rule. To estimate the practical usefulness of the sum rule, correlation functions and dynamical quantities are determined. The results obtained within the various approximation schemes of different complexity are compared with each other and also with essentially exact results available for infinite-dimensional lattices. It turns out that the m = 3 moment is rather unimportant for the paramagnetic phase on the hyper-cubic lattice. Contrary, it decisively influences the magnetic phase boundary as well as the critical temperature for the ferromagnetic phase on an f.c.c.-type lattice.
We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three, four, and five dimensions, including both local and nonlocal correlation effects. In a first step we use the dynamical mean-field theory (DMFT), which takes into account purely local correlations, to calculate the magnetic susceptibilities of the Hubbard model on three- (3d-sc), four- (4d-sc), and five- dimensional (5d-sc) simple cubic/hypercubic, as well as on three- dimensional body- (bcc) and face-centered (fcc) cubic lattices, and determine the transition temperature to the corresponding magneticallyordered state. In a second step, we exploit the dynamical vertex approximation ( D Γ A ) , a diagrammatic extension of DMFT, to include the effect of nonlocal correlations which are particularly important in the vicinity of the corresponding phase transition. For the bipartite 3d-sc, 4d-sc, 5d-sc, and bcc lattices nonlocal fluctuations lead to a substantial reduction of the DMFT transition temperature consistent to the overall tendency of mean-field approaches to overestimate the stability of ordered phases. As expected, the magnitude of the difference between the DMFT, being exact in the limit of large connectivity/dimensions, and D Γ A transition temperatures decreases with increasing coordination number. On a more practical perspective, these results also provide a reasonable guidance to evaluate the expected overestimation of the DMFT ordering temperature for different material geometries. For the fcc lattice, on the other hand, the ordered phase observed in DMFT vanishes completely within D Γ A which is consistent with the existence of strong geometric frustration in this lattice.
We consider a Hubbard model (HM) with occupation dependent hopping integrals. Using the Hartree–Fock (H–F) approximation and the new Green's function approach with inter‐site kinetic averages included, we analyze the influence of the correlated hopping on ferromagnetic ordering. The influence of correlated hopping on the nonlocal quasiparticle energies and corresponding k‐dependent spectral weights is included. In addition, we obtain the shift of the spin bands, which is a major factor in creating spontaneous ferromagnetism. At some parameters of the model, the correlated hopping effect is strong enough to achieve saturated ferromagnetism. This state may be obtained at the asymmetric density of states (DOS) and the Fermi energy located in the region of large spectral weight near the band edge. The results are compared with DMFT‐Quantum Monte Carlo calculations and with the Hubbard III approximation, which includes the correlated hopping effect.
We study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard UUU, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that the self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.