Jump to main content
Jump to site search

Issue 31, 2016
Previous Article Next Article

Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

Author affiliations

Abstract

We calculated the frequency dependent macroscopic dielectric function and second-harmonic generation of cubic ZnS, ZnSe and ZnTe within time-dependent density-polarisation functional theory. The macroscopic dielectric function is calculated in a linear response framework, and second-harmonic generation in a real-time framework. The macroscopic exchange–correlation electric field that enters the time-dependent Kohn–Sham equations and accounts for long range correlation is approximated as a simple polarisation functional αP, where P is the macroscopic polarisation. Expressions for α are taken from the recent literature. The performance of the resulting approximations for the exchange–correlation electric field is analysed by comparing the theoretical spectra with experimental results and results obtained at the levels of the independent particle approximation and the random-phase approximation. For the dielectric function we also compare with state-of-the art calculations at the level of the Bethe–Salpeter equation.

Graphical abstract: Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

Back to tab navigation

Publication details

The article was received on 21 jan. 2016, accepted on 06 apr. 2016 and first published on 06 apr. 2016


Article type: Paper
DOI: 10.1039/C6CP00459H
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2016,18, 21179-21189

  •   Request permissions

    Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

    M. Grüning and C. Attaccalite, Phys. Chem. Chem. Phys., 2016, 18, 21179
    DOI: 10.1039/C6CP00459H

Search articles by author

Spotlight

Advertisements