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On The Stability Of Polaronic Superlattices In Strongly Coupled Electron-Phonon Systems

Gerhard Wellein, Holger Fehske, H. Büttner, A. R. Bishop

Published Jan 1, 1997• 3 citations
OpenAlex

Abstract

We investigate the interplay of electron–phonon (EP) coupling and strong electronic correlations in the frame of the two–dimensional (2D) Holstein t–J model (HtJM), focusing on polaronic ordering phenomena for the quarter–filled band case. The use of direct Lanczos diagonalization on finite lattices allows us to include the effects of quantum phonon fluctuations in the calculation of spin/charge structure factors and hole–phonon correlation functions. In the adiabatic strong coupling regime we found evidence for “self-localization ” of polaronic carriers in a (π, π) charge-modulated structure, a type of superlattice solidification reminiscent of those observed in the nickel perovskites La2−xSrxNiO4+y. Electron diffraction measurements on the nickel oxide analogue of the layered high–Tc 214 copper oxide compound, La2−xNixCuO4, reveal a (π, π)–superstructure spot at quarter filling, i.e. for x = 0.5, which has been interpreted as sign of a truly 2D polaron ordered phase [1]. To study charge – and spin–ordering phenomena in such systems, exhibiting besides a substantial EP interaction strong Coulomb correlations, let us consider the planar t-J model with an additional on-site Holstein hole-phonon coupling:

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We investigate the interplay of electron–phonon (EP) coupling and strong electronic correlations in the frame of the two–dimensional (2D) Holstein t–J model (HtJM), focusing on polaronic ordering phenomena for the quarter–filled band case. The use of direct Lanczos diagonalization on finite lattices allows us to include the effects of quantum phonon fluctuations in the calculation of spin/charge structure factors and hole–phonon correlation functions. In the adiabatic strong coupling regime we found evidence for “self-localization ” of polaronic carriers in a (π, π) charge-modulated structure, a type of superlattice solidification reminiscent of those observed in the nickel perovskites La2−xSrxNiO4+y. Electron diffraction measurements on the nickel oxide analogue of the layered high–Tc 214 copper oxide compound, La2−xNixCuO4, reveal a (π, π)–superstructure spot at quarter filling, i.e. for x = 0.5, which has been interpreted as sign of a truly 2D polaron ordered phase [1]. To study charge – and spin–ordering phenomena in such systems, exhibiting besides a substantial EP interaction strong Coulomb correlations, let us consider the planar t-J model with an additional on-site Holstein hole-phonon coupling:
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.
missing to date is an application of the powerful ED technique to the calculation of dynamical properties of the Holstein t--J model (HtJM), including the full quantum nature of phonons. In this contribution, we employ the Lanczos algorithm in combination with a kernel polynomial moment expansion and the Maximum Entropy method [5] to investigate the quasiparticle spectrum of a single hole--polaron in the 2D HtJM on a ten--site square lattice. Moreover, we compute different hole--hole/phonon correlation functions at higher doping level in order to comment on hole--binding effects and charge-densitywave (CDW) formation. The HtJM is described by the Hamiltonian [4] H = H ph + H t\\GammaJ \\Gamma p " p ¯h! X i \\Gamma b y i + b i \\Delta ~ h i<F25.
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.
The recently observed ordering of polarons in La 2- x Sr x NiO 4+ y is investigated in terms of a simple one-band model of strongly correlated electrons at quarter filling. The lattice distorsions are described by an in-plane breathing mode which is treated in the adiabatic limit. We use exact diagonalization techniques on small lattices to obtain the ground-state configuration and the excitation spectrum of the Holstein– t-J model. For large enough electron-phonon coupling a state resembling the observed ordering of polarons appears as the ground state of the Holstein– t-J model. We discuss the dependence of the charge and magnetic structure factors on doping away from quarter filling. Within the limits of a finite-lattice calculation our results agree qualitatively with the experiment.
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.
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered. The simplest model which includes both the local electron-lattice interaction of the Jahn-Teller type and the electronic correlations is the E ⊗ β-Jahn-Teller-Hubbard model. We analyze the formation and stability of Jahn-Teller polarons and bipolarons, respectively. Our approach is based on a hopping expansion in the strong-coupling regime. The results are compared with recently published findings for the Hubbard-Holstein model [1, 2]. The special case of the Jahn-Teller-Hubbard model at half-filling is mapped on a spin-1/2 Heisenberg model with phonon-dependent coupling constants. This has been derived within a projection formalism that provides a continued-fraction representation of the Green's function. We study the exact solution for two and three particles and compare it with the effective theory on the infinite lattice with one particle per site. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)