Regensburg 2013 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 58: Focus Session: Copper oxide semiconductors – An attractive material for photovoltaics?

HL 58.5: Topical Talk

Mittwoch, 13. März 2013, 17:15–17:45, H13

Photoemission Spectra of CuO from First Principles: Quasiparticle Excitations and Beyond — •Claudia Rödl, Francesco Sottile, and Lucia Reining — Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM, CNRS, 91128 Palaiseau cedex, France and European Theoretical Spectroscopy Facility (ETSF)

The insulating transition-metal oxide CuO constitutes the crucial building block of the high-temperature superconducting cuprates. The almost square-planar coordination of Cu with O together with an electron-correlation-induced coupling of the Cu 3d orbitals is assumed to be responsible for high-temperature superconductivity. In order to shed light on the electron-correlation effects in CuO, we aim for the full ab initio description of its photoemission spectrum capturing both quasiparticle and satellite excitations. Photoemission satellites are due to a coupling of the one-particle excitations to other excitations in the system (e.g. plasmons) and, hence, a sign of correlation.

We calculate the photoemission spectrum of CuO in the GW approximation (GWA) of many-body perturbation theory. Besides studying quasiparticle excitations and their life times, we focus on satellite structures. The energy loss that is due to plasmon excitations is obtained from time-dependent density-functional theory (TDDFT). Further, we will explore a recently developed approach to plasmon satellites that is based on an electron-boson coupling model and has already been applied successfully to simple sp semiconductors.