Berlin 2015 – scientific programme

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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale

SYME 5: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale IV

SYME 5.7: Talk

Wednesday, March 18, 2015, 16:45–17:00, MA 004

Ab initio local field effects for surface second harmonic generation — •Nicolas Tancogne-Dejean^1,2 and Valérie Véniard^1,2 — ¹Laboratoire des Solides Irradiés, Ecole Polytechnique, CNRS-CEA/DSM, F. 91128, Palaiseau, France — ²European Theoritical Spectroscopy Facility (ETSF), France

A comprehensive understanding of the nonlinear optical properties of solids is crucial to improve the design and the analysis of new optical devices. Among these processes, Second-Harmonic Generation (SHG) is probably one of the most studied and has become, through the years a very powerful-non-invasive technique to characterize materials, because of its particular sensitivity to the symmetry of a system. In materials where inversion symmetry is present, optical Second Harmonic Generation is forbidden within the dipole approximation. But at a surface or an interface between two such materials, the inversion symmetry is broken and SHG is allowed.

Crystal local fields are generated by the induced microscopic response of the system to an external perturbation. As a consequence their effects will be particularly important close to discontinuities as interfaces or surfaces. Local fields are important for a good description of optical properties of materials, but their effects on surface SHG have never been studied.

We present here a new ab initio formalism that allows us to calculate the frequency-dependent surface second-order susceptibility χ^(2)S within TDDFT, where the local field effects are fully included and we have applied this formalism to Silicon surfaces.