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Register a new userCumulant expansion for phonon contributions to the electron spectral function
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We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Greens function and a many-pole model for the electron self-energy. The electron-phonon couplings are calculated from the Eliashberg functions, and the phonon density of states is obtained from a Lanczos representation of the phonon Greens function. Our calculations incorporate ab initio dynamical matrices and electron-phonon couplings from the density functional theory code ABINIT. Illustrative results are presented for several elemental metals and for Einstein and Debye models with a range of coupling constants. These are compared with experiment and other theoretical models. Estimates of corrections to Migdals theorem are obtained by comparing with leading order contributions to the self-energy, and are found to be significant only for large electron-phonon couplings at low temperatures.
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The Raman peak position and linewidth provide insight into phonon anharmonicity and electron-phonon interactions (EPI) in materials. For monolayer graphene, prior first-principles calculations have yielded decreasing linewidth with increasing temperature, which is opposite to measurement results. Here, we explicitly consider four-phonon anharmonicity, phonon renormalization, and electron-phonon coupling, and find all to be important to successfully explain both the $G$ peak frequency shift and linewidths in our suspended graphene sample at a wide temperature range. Four-phonon scattering contributes a prominent linewidth that increases with temperature, while temperature dependence from EPI is found to be reversed above a doping threshold ($hbaromega_G/2$, with $omega_G$ being the frequency of the $G$ phonon).
The interaction of electrons with crystal lattice vibrations (phonons) and collective charge-density fluctuations (plasmons) influences profoundly the spectral properties of solids revealed by photoemission spectroscopy experiments. Photoemission satellites, for instance, are a prototypical example of quantum emergent behavior that may result from the strong coupling of electronic states to plasmons and phonons. The existence of these spectral features has been verified over energy scales spanning several orders of magnitude (from 50 meV to 15-20 eV) and for a broad class of compounds such as simple metals, semiconductors, and highly-doped oxides. During the past few years the cumulant expansion approach, alongside with the GW approximation and the theory of electron-phonon and electron-plasmon coupling in solids, has evolved into a predictive and quantitatively accurate approach for the description of the spectral signatures of electron-boson coupling entirely from first principles, and it has thus become the state-of-the-art theoretical tool for the description of these phenomena. In this chapter we introduce the fundamental concepts needed to interpret plasmon and phonon satellites in photoelectron spectra, and we review recent progress on first-principles calculations of these features using the cumulant expansion method.
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant approach. In agreement with previous studies, the GW spectral function exhibits a spurious plasmaron peak at energies 1.5$omega_{rm pl}$ below the quasiparticle peak, $omega_{rm pl}$ being the plasma energy. The GW plus cumulant approach, on the other hand, reduces significantly the intensity of the plasmon-induced spectral features and renormalizes their energy relative to the quasiparticle energy to $omega_{rm pl}$. Consistently with previous work on semiconductors, our results show that the HEG is characterized by the emergence of plasmonic polaron bands, that is, broadened replica of the quasiparticle bands, red-shifted by the plasmon energy.
We examine multiple techniques for extracting information from angle-resolved photoemission spectroscopy (ARPES) data, and test them against simulated spectral functions for electron-phonon coupling. We find that, in the low-coupling regime, it is possible to extract self-energy and bare-band parameters through a self-consistent Kramers-Kronig bare-band fitting routine. We also show that the effective coupling parameters deduced from the renormalization of quasiparticle mass, velocity, and spectral weight are momentum dependent and, in general, distinct from the true microscopic coupling; the latter is thus not readily accessible in the quasiparticle dispersion revealed by ARPES.
We simulate spectral functions for electron-phonon coupling in a filled band system - far from the asymptotic limit often assumed where the phonon energy is very small compared to the Fermi energy in a parabolic band and the Migdal theorem predicting 1+lambda quasiparticle renormalizations is valid. These spectral functions are examined over a wide range of parameter space through techniques often used in angle-resolved photoemission spectroscopy (ARPES). Analyzing over 1200 simulations we consider variations of the microscopic coupling strength, phonon energy and dimensionality for two models: a momentum-independent Holstein model, and momentum-dependent coupling to a breathing mode phonon. In this limit we find that any `effective coupling, lambda_eff, inferred from the quasiparticle renormalizations differs from the microscopic dimensionless coupling characterizing these Hamiltonians, lambda, and could drastically either over- or under-estimate it depending on the particular parameters and model. In contrast, we show that perturbation theory retains good predictive power for low coupling and small momenta, and that the momentum-dependence of the self-energy can be revealed via the relationship between velocity renormalization and quasiparticle strength. Additionally we find that (although not strictly valid) it is often possible to infer the self-energy and bare electronic structure through a self-consistent Kramers-Kronig bare-band fitting; and also that through lineshape alone, when Lorentzian, it is possible to reliably extract the shape of the imaginary part of a momentum-dependent self-energy without reference to the bare-band.
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