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First-principles study of excitonic effects in Raman intensities

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Gillet, Yannick [UCL] Giantomassi, Matteo [UCL] Gonze, Xavier [UCL]

The ab initio prediction of Raman intensities for bulk solids usually relies on the hypothesis that the frequency of the incident laser light is much smaller than the band gap. However, when the photon frequency is a sizable fraction of the energy gap, or higher, resonance effects appear. In the case of silicon, when excitonic effects are neglected, the response of the solid to light increases by nearly three orders of magnitude in the range of frequencies between the static limit and the gap. When excitonic effects are taken into account, an additional tenfold increase in the intensity is observed.We include these effects using a finite-difference scheme applied on the dielectric function obtained by solving the Bethe-Salpeter equation. Our results for the Raman susceptibility of silicon show stronger agreement with experimental data compared with previous theoretical studies. For the sampling of the Brillouin zone, a double-grid technique is proposed, resulting in a significant reduction in computational effort.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2013
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 88, no.9, p. 094305/1-9 (17 September 2013)
Peer reviewed yes
Publisher American institute of physics ((United States) [S.l.])
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. First-principles study of excitonic effects in Raman intensities. In: Physical review. B, Condensed matter and materials physics, Vol. 88, no.9, p. 094305/1-9 (17 September 2013)
Permanent URL http://hdl.handle.net/2078.1/135677