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arXiv:cond-mat/0201220 · Physical review. B, Condensed matter

Magnetic and lattice polaron in the Holstein t−J model

E. Cappelluti, Sergio Ciuchi

Published Oct 2, 2002• 26 citations
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Abstract

We investigate the interplay between the formation of a lattice and magnetic polaron in the case of a single hole in the antiferromagnetic background. We present an exact analytical solution of the Holstein $t\ensuremath{-}J$ model in infinite dimensions. The ground-state energy, electron-lattice correlation function, spin bag dimension as well as spectral properties are calculated. The magnetic and hole-lattice correlations sustain each other, i.e., the presence of antiferromagnetic correlations favors the formation of the lattice polaron at lower values of the electron-phonon coupling while the polaronic effect contributes to reduce the number of spin defects in the antiferromagnetic background. The crossover towards a spin-lattice small polaron region of the phase diagram becomes a discontinuous transition in the adiabatic limit.

DOI
10.1103/physrevb.66.165102

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Journal of Physics Condensed Matter•May 31, 1993•14 citations
We investigate the interplay between the formation of a lattice and magnetic polaron in the case of a single hole in the antiferromagnetic background. We present an exact analytical solution of the Holstein t\ensuremath−Jt\ensuremath{-}Jt\ensuremath−J model in infinite dimensions. The ground-state energy, electron-lattice correlation function, spin bag dimension as well as spectral properties are calculated. The magnetic and hole-lattice correlations sustain each other, i.e., the presence of antiferromagnetic correlations favors the formation of the lattice polaron at lower values of the electron-phonon coupling while the polaronic effect contributes to reduce the number of spin defects in the antiferromagnetic background. The crossover towards a spin-lattice small polaron region of the phase diagram becomes a discontinuous transition in the adiabatic limit.
The Holstein Hubbard and Holstein t-J models are studied for a wide range of phonon frequencies, electron-electron, and electron-phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron-phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from ``large'' to ``small'' polarons in detail. By resolving the low-lying eigenstates of the Hamiltonian and by calculating the spectral function, we can identify a polaron band in the strong-coupling case, whose dispersion deviates from the free-particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the two-dimensional Holstein t-J model, we demonstrate that the formation of hole polarons is favored by strong Coulomb correlations. Analyzing hole-hole correlation functions, we find that hole binding is enhanced as a dynamical effect of the electron-phonon interaction. \textcopyright{} 1996 The American Physical Society.
We present exact results for the ground-state properties of the two-dimensional single-hole Peierls t-J model on finite square lattices, up to 18 effective sites in size. Using a Lanczos technique for unrestricted energy minimization with respect to local lattice distortions, we study the competition between intrasite electron-phonon and intersite antiferromagnetic (AFM) exchange coupling on the hole state over a wide range of interaction strengths. The structure of the doping state is examined by calculating local expectation values of spin and electron densities as well as magnetic and charge correlation functions. As the local electron-phonon interaction increases, we find a self-trapping transition from a delocalized hole (polaronlike) state to a mainly localized hole state. Despite a weak lattice distortion the delocalized case has similar properties to the ground state of the pure t-J model, whereas the localized hole state exhibits strong local lattice distortion and a quenched magnetic moment coupled ferromagnetically to an otherwise unperturbed AFM background. Aspects of the phase diagram are discussed.
Polarons and Bipolarons in Holstein and Holstein t−Jt-Jt−J models by Dynamical Mean Field Theory
The results of a comparative study of electronic spectral properties as well as phonon Probability Distribution Function (PDF) are reported. The study is done using Dynamical Mean Field Theory for the half-filled spinless and spinful Holstein model and for a single hole in Holstein t-J model. Qualitative changes in phonon PDF signals a polaronic crossover while an electronic Metal Insulator Transition (MIT) due to pairing into a bipolaronic state can be seen from a gap in the electronic DOS or by the vanishing of the quasi particle spectral weight. MIT can be observed only at sufficiently high density provided the Coulomb repulsion is neglected. In the limit of low density the carrier show a polaronic behavior trough the development of a definite polarization shifting the average value of the phonon PDF. At large densities occupied and empty sites result an a bimodal the phonon PDF. At the polaron crossover fluctuation of phonon coordinates tends to be larger than those at any other coupling. In this regime Born-Oppenheimer approximation is shown to fail also when phonon frequency is much less then electron bandwidth. For a single hole in the t-J model a further source of localization is due to magnetic superexchange energy which tends to localize the spin-defect spreading due to the presence of the hole.
Polaronic features of dopant-induced charge carriers are manifest in recent experiments on ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$Srx{\mathrm{Sr}}_{\mathit{x}}Srx​CuO4+y{\mathrm{CuO}}_{4+\mathit{y}}CuO4+y​ and ${\mathrm{La}}_{2\mathrm{\ensuremath{-}}\mathit{x}}$Nix{\mathrm{Ni}}_{\mathit{x}}Nix​CuO4+y{\mathrm{CuO}}_{4+\mathit{y}}CuO4+y​. To study the formation of hole (bi)polarons in such systems exhibiting strong Coulomb interactions, the Holstein t-J model is examined by means of a variational diagonalization technqiue for a wide range of phonon frequencies and electron-phonon (EP) couplings on finite square lattices, up to 18 effective sites in size. Including static displacement field, polaron, and squeezing effects, our approach allows for the description of nearly free polarons in the weak-coupling limit as well as for adiabatic Holstein polarons and nonadiabatic Lang-Firsov polarons in the case of strong EP interactions. At low doping levels and low phonon frequencies we demonstrate that antiferromagnetic spin correlations and EP interactions reinforce each other to the effect of lowering the threshold for polaronic self-localization in a strongly distorted lattice. This is contrasted with the nonadiabatic regime, where we observe the formation of Lang-Firsov polarons with moderate polaronic mass enhancement in a nearly undistorted lattice. In the case of two doped holes, the hole binding energy is analyzed in detail and we find that hole binding is enhanced as a dynamical (static) effect of a rather weak (extremely strong) EP interaction for delocalized (self-trapped) polarons. At quarter-filling we notice, in the adiabatic regime, a sequence of transitions as the EP coupling increases from nearly free mobile polarons to a polaronic superlattice and finally to a charge-separated state. The ordering of polarons disappears at higher phonon frequencies.
The formation and local symmetry of a spin–lattice polaron has been investigated semiclassically in planar Holstein t – J -like models within the exact diagonalization method. Due to the interplay of strong correlations and electron–lattice interaction, the doped hole may either move freely or lead to the localized spin–lattice distortion and form a Holstein polaron. The formation of a polaron breaks the translational symmetry by suppression of antiferromagnetic correlations and inducement of ferromagnetic correlations locally. Moreover, the breaking of local rotational symmetry around the polaron has been shown. The ground state is generically a parity singlet and the first excited state may be a parity doublet. Further consequences of the density of states spectra for comparison with scanning tunneling microscopy experiments are discussed.
The authors have used an exact diagonalization technique to explore the ground-state phase diagram of the two-dimensional Holstein-t-J model near half filling. The nature of the ground state is analysed, calculating self consistently the local lattice distortions, on-site spin and charge densities, as well as the magnetic structure form factor. They demonstrate that doped holes tend to form hole-polaron or bipolaron states. Compared to that in the uncorrelated model (spinless fermions), the critical electron-phonon coupling strength for the self-trapping transition of the doped charge carriers is considerably reduced by the antiferromagnetic exchange interaction. The relevance to the cuprate superconductors is discussed.