Branko Gumhalter

Evolution operator and energy spectrum of a quasiclassical particle interacting with bosons: Application to atom-surface scattering

We investigate the properties of the interaction of a particle with a boson field describing the response of a solid in the limit in which the interaction matrix elements may be considered as quasiclassical and the particle-boson coupling linear but not necessarily weak. We start by expressing the evolution operator of the system in a convenient form of an exponentiated nested commutator expansion in powers of the interaction potential. From this we are able to estimate under which conditions on the particle motion the contributions of the higher order expansion terms become small, irrespective of the coupling strength. Neglecting such small terms in the exponent of the evolution operator, we can calculate the energy excitation spectrum characteristic of the coupled system or of any of its constituents (particle or boson field). These spectra have the appearance of an exponentiated Born approximation (EBA) which contains and interpolates smoothly between the more frequently used distorted wave Born approximation (DWBA) and the trajectory approximation (TA), thereby covering a wide range of the parameter space for the description of the particle-boson interaction dynamics. The shape of the spectra and their characteristics (the weight of the elastic line or the Debye-Waller factor (DWF), the mean number of excited bosons, and the mean energy transfer in the course of the interaction) are discussed and shown to be very sensitive to the (non)adiabaticity of the switching of the interaction and the magnitude of the particle mass M. In the case of nonadiabatic switching on (as e.g. in photoemission) and linear bosonic density of states, we retrieve in the limit M→∞ the familiar infrared threshold divergences in the spectrum of the system. In the opposite case of adiabatic switching rates typical of scattering, the spectra exhibit a well-defined elastic line and a finite DWF. The case of surface scattering is discussed in more detail for the example of neutral atom scattering from dispersionless surface phonons in atomic adlayers.

Anion effects on the electronic structure and electrodynamic properties of the Mott insulator kappa

The Mott insulator κ-(BEDT-TTF)2Ag2(CN)3 forms a highly-frustrated triangular lattice of S = 1/2 dimers with a possible quantum-spin-liquid state. Ou

-(BEDT-TT

Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of these two theoretical approaches. While the GW-plus-cumulant approach has proven successful in interpreting photoemission spectroscopy data in solids, the formal connection between the two methods has not been investigated in detail. By introducing a general bijective integral representation of the cumulants, we can rigorously identify at which point these two approximations can be connected for the paradigmatic model of quasiparticle interaction with the dielectric response of the system that has been extensively exploited in recent interpretations of the satellite structures in photoelectron spectra. We establish a protocol for consistent practical implementation of the thus established GW+cumulant scheme and illustrate it by comprehensive state-of-the-art first-principles calculations of intrinsic angle-resolved photoemission spectra from Si valence bands.

_2Ag2(CN)3

In the original paper Althoff et al. (see ibid., vol.79, p.4429 (1997)) reported a study of scattering of thermal Ne, Ar, and Kr atoms from a Cu(111) surface in which they assessed the corresponding Debye-Waller factor (DWF) as a function of the particle mass m in a wide range of substrate temperature T. The experiments were interpreted by the semiclassical DWF theory in which the projectile moves on the classical recoilless trajectory and the surface vibrations are quantized. Siber and Gumhalter claim that the experiments described by Althoff et al. were carried out in the quantum scattering regime in which the semiclassical scalings of Althoff et al. do not hold and the semiclassical DWE significantly deviates from the exact quantum one both in the low and high T limits. Hence, it is claimed, the quantum scattering data of Althoff et al. cannot be reliably interpreted by the semiclassical theory.