Ab initio description of second-harmonic generation from crystal surfaces

Nicolas Tancogne-Dejean, Christine Giorgetti, and Valérie Véniard
Phys. Rev. B 94, 125301 – Published 6 September 2016

Abstract

We propose an ab initio framework to derive the dielectric and the second-order susceptibility tensors for crystal surfaces. The single-surface response is extracted from a supercell scheme. We evaluate macroscopic quantities, taking into account the local fields. The first- and second-order susceptibilities are evaluated within time-dependent density functional theory, in the long-wavelength limit. We apply our formalism to the calculation of the second-harmonic generation for clean and hydrogenated silicon surfaces. The agreement with measured second-order susceptibility components is significantly better, illustrating the importance of local-field effects.

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  • Received 7 April 2016
  • Revised 22 July 2016

DOI:https://doi.org/10.1103/PhysRevB.94.125301

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Nicolas Tancogne-Dejean, Christine Giorgetti, and Valérie Véniard*

  • Laboratoire des Solides Irradiés, Ecole polytechnique, CNRS, CEA, Université Paris-Saclay, 91128 Palaiseau, France and European Theoretical Spectroscopy Facility, 91128 Palaiseau, France

  • *valerie.veniard@polytechnique.fr

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Issue

Vol. 94, Iss. 12 — 15 September 2016

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