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arXiv:1711.03780 · Physical Review Letters

Nonperturbative Series Expansion of Green’s Functions: The Anatomy of Resonant Inelastic X-Ray Scattering in the Doped Hubbard Model

Yi Lu, M. W. Haverkort

Published Dec 18, 2017• 14 citations
arXivHTMLPDF

Abstract

We present a nonperturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler forms. We apply the method to study low-energy excitations in resonant inelastic x-ray scattering (RIXS) in doped one- and two-dimensional single-band Hubbard models. The RIXS operator is expanded into polynomials of spin, density, and current operators weighted by fundamental x-ray spectral functions. These operators couple to different polarization channels resulting in simple selection rules. The incident photon energy dependent coefficients help to pinpoint main RIXS contributions from different degrees of freedom. We show in particular that, with parameters pertaining to cuprate superconductors, local spin excitation dominates the RIXS spectral weight over a wide doping range in the cross-polarization channel.

DOI
10.1103/physrevlett.119.256401

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We present a nonperturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler forms. We apply the method to study low-energy excitations in resonant inelastic x-ray scattering (RIXS) in doped one- and two-dimensional single-band Hubbard models. The RIXS operator is expanded into polynomials of spin, density, and current operators weighted by fundamental x-ray spectral functions. These operators couple to different polarization channels resulting in simple selection rules. The incident photon energy dependent coefficients help to pinpoint main RIXS contributions from different degrees of freedom. We show in particular that, with parameters pertaining to cuprate superconductors, local spin excitation dominates the RIXS spectral weight over a wide doping range in the cross-polarization channel.
Predictions are made for the momentum- and carrier-dependent degradation of the Mott gap upon doping in high-T(c) cuprates as would be observed in Cu K-edge resonant inelastic x-ray scattering (RIXS). The two-dimensional Hubbard model with second- and third-nearest-neighbor hopping terms has been studied by numerical exact diagonalization. Special emphasis is placed on the particle-hole asymmetry of the Mott gap excitations. We argue that the Mott gap excitations observed by RIXS are significantly influenced by the interaction between charge carriers and antiferromagnetic correlations.
Abstract Resonant inelastic X-ray scattering (RIXS) detects various types of high- and low-energy elementary excitations in correlated solids, and this tool will play an increasingly important role in investigations of time-dependent phenomena in photo-excited systems. While theoretical frameworks for the computation of equilibrium RIXS spectra are well established, the development of appropriate methods for nonequilibrium simulations is an active research field. Here, we apply a recently developed nonequilibrium dynamical mean field theory (DMFT) based approach to compute the RIXS response of photo-excited two-orbital Mott insulators. The results demonstrate the feasibility of multi-orbital nonequilibrium RIXS calculations and the sensitivity of the quasi-elastic fluorescence-like features and excitation peaks on the nonequilibrium population of the Hubbard bands.
We study the impact of next-nearest-neighbor (NNN) hopping on the low-energy collective excitations of strongly correlated doped antiferromagnetic cuprate spin chains. Specifically, we use exact diagonalization and the density matrix renormalization group method to study the single-particle spectral function, the dynamical spin and charge structure factors, and the Cu LLL-edge resonant inelastic x-ray scattering (RIXS) intensity of the doped $t\text{\ensuremath{-}}t\ensuremath{'}\text{\ensuremath{-}}J$ model for a set of $t\ensuremath{'}$ values. We find evidence that the spin and charge degrees of freedom of the doped holes are not strictly separated anymore as $|t\ensuremath{'}|$ increases and identify the consequences of this in the dynamical response functions. The inclusion of NNN hopping couples the spinon and holon excitations, resulting in the formation of a spin polaron, where a ferromagnetic spin-polarization cloud dresses the doped carrier. The spin polaron manifests itself as additional spectral weight in the dynamical correlation functions, which appear simultaneously in the spin- and charge-sensitive channels. We also demonstrate that RIXS can provide a unique view of the spin polaron, due to its sensitivity to both the spin and charge degrees of freedom.
We study the dynamical, momentum-dependent two- and four-spin response functions in doped and undoped one-dimensional cuprates, as probed by resonant inelastic x-ray scattering, using an exact numerical diagonalization procedure. In the undoped ttt--JJJ system, the four-spin response vanishes at $\ensuremath{\pi}$, whereas the two-spin correlator is peaked around $\ensuremath{\pi}/2$, with generally larger spectral weight. Upon doping, spectra tend to soften and broaden, with a transfer of spectral weight toward higher energy. However, the total spectral weight and average peak position of either response are only weakly affected by doping up to a concentration of 1/8. Only the two-spin response at $\ensuremath{\pi}$ changes strongly, with a large reduction of spectral weight and enhancement of excitation energy. At other momenta, the higher energy, generic features of the magnetic response are robust against doping. It signals the presence of strong short-range antiferromagnetic correlations, even after doping mobile holes into the system. We expect this to hold also in higher dimensions.
Abstract We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this problem, we shift the computational bottleneck from the memory requirements associated with exact diagonalization (ED) calculations to the computational time associated with the DMRG algorithm. This approach is then used to obtain RIXS spectra on cluster sizes well beyond state-of-the-art ED techniques. Using this new procedure, we compute the low-energy magnetic excitations observed in Cu L-edge RIXS for the challenging corner shared CuO4 chains, both for large multi-orbital clusters and downfolded t-J chains. We are able to directly compare results obtained from both models defined in clusters with identical momentum resolution. In the strong coupling limit, we find that the downfolded t-J model captures the main features of the magnetic excitations probed by RIXS only after a uniform scaling of the spectra is made.
An emerging application of resonant inelastic x-ray scattering (RIXS) is the study of lattice excitations and electron-phonon ( e -ph) interactions in quantum materials. Despite the growing importance of this area of research, the community lacks a complete understanding of how the RIXS process excites the lattice and how these excitations encode information about the e -ph interactions. Here, we present a detailed study of the RIXS spectra of the Hubbard-Holstein model defined on extended one-dimensional lattices. Using the density matrix renormalization group method, we compute the RIXS response while treating the electron mobility, many-body interactions, and core-hole interactions on an equal footing. The predicted spectra exhibit notable differences from those obtained using the commonly adopted Lang-Firsov models, with important implications for analyzing past and future experiments. Our results provide a deeper understanding of how RIXS probes e -ph interactions and set the stage for a more realistic analysis of future experiments.