Ab initio calculation of many-body effects on the second-harmonic generation spectra of hexagonal SiC polytypes

Abstract : We investigate the influence of crystal local fields and excitonic effects on the spectrum of the second harmonic generation of three polytypes of silicon carbide by using time-dependent density-functional theory including many-body effects, namely, quasiparticle corrections through the scissors operator, crystal local field effects, and excitonic interaction. The relation between the scalar density response and the components of the rank 3 tensor d(2) is established by calculating the response along different polarization directions. We find that local-field effects, although necessary for a rigorous description in the theory, yield only small contributions to the spectra, whereas excitonic effects have a strong influence on the second harmonic generation. We compare static values of the second harmonic coefficients to recent measurements and obtain very good agreement.
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Submitted on : Thursday, March 31, 2011 - 12:16:14 PM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM

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Hannes Hübener, Eleonora Luppi, Valérie Véniard. Ab initio calculation of many-body effects on the second-harmonic generation spectra of hexagonal SiC polytypes. Physical Review B : Condensed matter and materials physics, American Physical Society, 2011, 83, pp.115205. ⟨10.1103/PhysRevB.83.115205⟩. ⟨hal-00581622⟩

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