Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides

A. Riefer and W. G. Schmidt
Phys. Rev. B 96, 235206 – Published 19 December 2017

Abstract

The influence of excitonic and local-field effects on the second-harmonic-generation spectrum of zinc-blende ZnS, ZnSe, and ZnTe is studied from first principles using the Bethe-Salpeter equation. The calculations are based on the theory of R. Leitsmann et al. [Phys. Rev. B 71, 195209 (2005)], which we extended to the low-frequency range. The dielectric function and the second-harmonic-generation spectrum have been obtained within the independent (quasi)particle approximation and within the Bethe-Salpeter approach. The calculations demonstrate that the linear and the nonlinear optical properties are similarly affected by excitonic and local-field effects. The computed spectra are furthermore compared with measurements and calculations within the time-dependent density-polarization functional theory (TD-DPFT) in the real-time framework. The present approach most commonly suggests stronger excitonic effects than observed in the real-time TD-DPFT calculations, while local-field corrections are comparably described. Although agreement is found between the Bethe-Salpeter spectra and measurements for the dielectric function, deviations from the experimental data are observed for second-harmonic generation.

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  • Received 20 September 2017
  • Revised 23 November 2017

DOI:https://doi.org/10.1103/PhysRevB.96.235206

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. Riefer* and W. G. Schmidt

  • Department Physik, Universität Paderborn, 33095 Paderborn, Germany

  • *riefer@mail.upb.de

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Issue

Vol. 96, Iss. 23 — 15 December 2017

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