Ab initio description of second-harmonic generation from crystal surfaces

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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https://hal.archives-ouvertes.fr/hal-02264129
Contributor : Christine Giorgetti <>
Submitted on : Tuesday, August 6, 2019 - 12:22:25 PM
Last modification on : Thursday, August 8, 2019 - 1:10:51 AM

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Nicolas Tancogne-Dejean, Christine Giorgetti, Valérie Véniard. Ab initio description of second-harmonic generation from crystal surfaces. Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, 94 (12), ⟨10.1103/PhysRevB.94.125301⟩. ⟨hal-02264129⟩

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