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SYAI: Symposium Ab-Initio Approaches to Excitations in Condensed Matter

SYAI 1: Invited Talks

SYAI 1.4: Hauptvortrag

Donnerstag, 26. März 2009, 17:00–17:30, SCH 251

Insight and prediction of material properties from ab initio calculations of electronic excitations — •Lucia Reining^1,2, Matteo Gatti^1,2, Ralf Hambach^1,2, and Christine Giorgetti^1,2 — ¹Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128 Palaiseau, France — ²European Theoretical Spectroscopy Facility

The knowledge of the electronic response of a material to a perturbation allows one to derive spectra such as absorption or electron energy loss, and to describe correlation effects such as the screening of the hole left by the photoelectron in a photoemission experiment.

We will discuss the role of dynamical screening in theory (within the frameworks of many-body Green’s functions and of density-functional based approaches) and in experiment. We will review fundamental ideas, possible combinations, interpretation of experimental results, and limitations. Various aspects will be illustrated with recent theoretical results such as the plasmon dispersion in carbon nanostructures [1], or photoemission spectra of transition metal oxides [2].

• [1] C. Kramberger et al., Phys Rev. Lett. 100, 196803 (2008); R. Hambach et al. Phys. Rev. Lett. (in press).
• [2] M. Gatti et al., Phys. Rev. Lett. 99, 266402 (2007)