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DF: Fachverband Dielektrische Festkörper

DF 3: Optical and nonlinear optical properties, photonic

DF 3.5: Talk

Monday, March 7, 2016, 11:10–11:30, H26

Quadrupolar Bulk SHG from First Principles — •Klaus-Dieter Bauer and Kurt Hingerl — Zentrum für Oberflächen- und Nanoanalytik, Johannes Kepler Universität, Linz, Austria

Second harmonic generation (SHG) has been established as surface sensitive probe by exploiting symmetry-suppression of the otherwise dominant bulk dipole term in centrosymmetric systems. However, bulk quadrupole contributions are not suppressed and can be on the same order of magnitude as surface effects, yet abinitio calculations so far have neglected this term for bulk solids.

We discuss the formal relation of the optical quadrupole SHG response to a microscopic second-order response function χ⁽²⁾(q₀;q₁,q₂) and report our progress towards an implementation in the Vienna Abinitio Simulation Package (VASP).