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Ab initio calculation of second harmonic generation in solids

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  • Ab initio calculation of second harmonic generation in solids
Author
Hannes Hübener
E Luppi
Valérie Véniard
Keywords
paper
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\textquoterights 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

Year of Publication
2010
Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume
247
Number of Pages
1984-1991
Date Published
AUG
ISSN Number
0370-1972
DOI
10.1002/pssb.200983954
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