We investigate the existence of end points in the dispersion of Holstein polarons in various dimensions, using the Momentum Average (MA) approximation which has proved to be very accurate for this model. An end point separates momenta for which the lowest-energy state is a discrete level, i.e. , an infinitely-lived polaron, from those where the lowest-energy feature is a continuum in which the "polaron" is signalled by a resonance with a finite lifetime. While such end points are known to not appear in 1D, we show here that they are generic in 3D if the particle-boson coupling is not too strong. The 2D case is "critical": a pure 2D Holstein model has no end points, like the 1D case. However, any amount of interlayer hopping leads to 3D-like behavior. As a result, such end points are expected to appear in the spectra of layered, quasi-2D systems described by Holstein models. Generalizations to other models are also briefly discussed.
We investigate the existence of end points in the dispersion of Holstein polarons in various dimensions, using the Momentum Average (MA) approximation which has proved to be very accurate for this model. An end point separates momenta for which the lowest-energy state is a discrete level, i.e. , an infinitely-lived polaron, from those where the lowest-energy feature is a continuum in which the "polaron" is signalled by a resonance with a finite lifetime. While such end points are known to not appear in 1D, we show here that they are generic in 3D if the particle-boson coupling is not too strong. The 2D case is "critical": a pure 2D Holstein model has no end points, like the 1D case. However, any amount of interlayer hopping leads to 3D-like behavior. As a result, such end points are expected to appear in the spectra of layered, quasi-2D systems described by Holstein models. Generalizations to other models are also briefly discussed.
Many condensed matter problems involve a particle coupled to its environment. The polaron, originally introduced to describe electrons in a polarizable medium, describes a particle coupled to a bosonic field. The Holstein polaron model, although simple, including only optical Einstein phonons and an interaction that couples them to the electron density, captures almost all of the standard polaronic properties. We herein investigate polarons that differ significantly from this behaviour. We study a model with phonon-modulated hopping, and find a radically different behaviour at strong couplings. We report a sharp transition, not a crossover, with a diverging effective mass at the critical coupling. We also look at a model with acoustic phonons, away from the perturbative limit, and again discover unusual polaron properties. Our work relies on the Bold Diagrammatic Monte Carlo (BDMC) method, which samples Feynman diagrammatic expansions efficiently, even those with weak sign problems. Proposed by Prokof'ev and Svistunov, it is extended to lattice polarons for the first time here. We also use the Momentum Average (MA) approximation, an analytical method proposed by Berciu, and find an excellent agreement with the BDMC results. A novel MA approximation able to treat dispersive phonons is also presented, along with a new exact solution for finite systems, inspired by the same formalism.
We calculate the spectral properties of the one-dimensional Holstein and breathing polarons using the self-consistent Born approximation. The Holstein model electron-phonon coupling is momentum independent while the breathing coupling increases monotonically with the phonon momentum. We find that for a linear or tight binding electron dispersion: (i) for the same value of the dimensionless coupling the quasiparticle renormalization at small momentum in the breathing polaron is much smaller, (ii) the quasiparticle renormalization at small momentum in the breathing polaron increases with phonon frequency unlike in the Holstein model where it decreases, and (iii) in the Holstein model the quasiparticle dispersion displays a kink and a small gap at an excitation energy equal to the phonon frequency ${\ensuremath{\omega}}_{0}$ while in the breathing model it displays two gaps, one at excitation energy ${\ensuremath{\omega}}_{0}$ and another one at $2{\ensuremath{\omega}}_{0}$. These differences have two reasons: first, the momentum of the relevant scattered phonons increases with increasing polaron momentum and second, the breathing bare coupling is an increasing function of the phonon momentum. These result in an effective electron-phonon coupling for the breathing model which is an increasing function of the total polaron momentum, such that the small momentum polaron is in the weak coupling regime while the large momentum one is in the strong coupling regime. However, the first reason does not hold if the free electron dispersion has low energy states separated by large momentum, as in a higher dimensional system, for example, in this situation the difference between the two models becomes less significant.
We investigate the effects of coupling to multiple-phonon modes on the properties of a Holstein polaron. To this end, we generalize the Momentum Average approximations MA (0) and MA (1) to deal with multiple-phonon modes. As for a single-phonon mode, these approximations are found to be numerically very efficient. They become exact for very weak or very strong couplings, and are highly accurate in the intermediate regimes, e.g. the spectral weights obey exactly the first six, respectively eight, sum rules. Our results show that the effect on ground-state properties is cumulative in nature. As a result, if the effective coupling to one mode is much larger than to all the others, this mode effectively determines the ground-state properties. However, even very weak coupling to a second phonon mode has important non-perturbational effects on the higher-energy spectrum, in particular on the dispersion and the phonon statistics of the polaron band. This has important consequences on the analysis and interpretation of data for real materials.
How a polaron loses its quasiparticle coherence with increasing temperature is a long-standing open problem. Holstein addressed it in 1959 only in the extreme antiadiabatic, strong-coupling limit, while more recent numerically exact approaches are largely restricted to one dimension. Here we solve this problem on square and simple cubic lattices across the weak-, intermediate-, and strong-coupling regimes. We show that the polaron effective mass m∗ and inverse lifetime 1/τ increase monotonically with temperature until, at T∼0.5Ω, the quasiparticle peak dissolves into a broad incoherent thermal continuum. The phonon frequency Ω therefore defines a universal coherence scale, independent of dimensionality and coupling strength, validating Holstein's prediction far beyond the regime in which it was derived. These results follow from a finite-temperature generalization of the Momentum Average (MA) approximation, yielding a closed-form, diagrammatically derived self-energy that is asymptotically exact in the strong-coupling limit at all temperatures. Benchmark comparisons demonstrate excellent quantitative agreement of the resulting 1D spectral functions with the numerically exact Variational Exact Diagonalization-Finite-Temperature Lanczos Method (VED-FTLM) and finite-T Density Matrix Renormalization Group (DMRG).
Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in D dimensions, where 1<D<4. The computational method converges as a power law, so that highly accurate results can be achieved with modest resources. We present the most accurate ground state energy (with no small parameter) to date for polaron problems, 21 digits for the one-dimensional (1D) polaron at intermediate coupling. The dimensionality effects on polaron band dispersion, effective mass, and electron-phonon (el-ph) correlation functions are investigated in all coupling regimes. It is found that the crossover to large effective mass of the higher-dimensional polaron is much sharper than the 1D polaron. The correlation length between the electron and phonons decreases significantly as the dimension increases. Our results compare favorably with those of the quantum Monte Carlo, dynamical mean-field theory, density-matrix renormalization-group, and Toyozawa variational methods. We demonstrate that the Toyozawa wave function is qualitatively correct for the ground-state energy and the two-point electron-phonon correlation functions, but fails for the three-point functions. Based on this finding, we propose an improved Toyozawa variational wave function.
The phonon spectral function of the one-dimensional Holstein model is obtained within weak and strong-coupling approximations based on analytical self-energy calculations. The characteristic excitations found in the limit of small charge-carrier density are related to the known (electronic) spectral properties of Holstein polarons such as the polaron band dispersion. Particular emphasis is laid on the different physics occurring in the adiabatic and anti-adiabatic regimes, respectively. Comparison is made with a cluster approach exploiting exact numerical results on small systems to yield an approximation for the thermodynamic limit. This method, similar to cluster perturbation theory, confirms the analytical findings, and yields accurate results also in the intermediate-coupling regime.