Ab initio calculation of second harmonic generation in solids

TitleAb initio calculation of second harmonic generation in solids
Publication TypePalaiseau Article
Acknowledgements

ANR ETSF-France, IDRIS, Nanoquanta

DOI10.1002/pssb.200983954
Hübener, H, Luppi, E, Véniard, V
Year of Publication2010
JournalPHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume247
Keywordspaper
Abstract

An ab initio formalism for the calculation of macroscopic second order responses within the time dependent density functional theory (TDDFT) framework is presented. The linear Dyson-like equation of TDDFT is generalized to second order and the resulting microscopic response is related to the macroscopic non-linear susceptibility. The macroscopic relations are obtained considering Maxwell's equations and the non-linear relation between the microscopic and macroscopic field. Some approximations have to be made to account for many body effects. The impact of the several levels of approximation on the second harmonic spectrum is illustrated for the example of bulk AlAs in the zincblende structure. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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