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arXiv · 2301.00607

Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor

Peio Garcia-Goiricelaya·Jyoti Krishna·Julen Ibañez-Azpiroz
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Abstract

We present a first-principles scheme for incorporating many-body interactions into the unified description of the quadratic optical response to light of noncentrosymmetric crystals. The proposed method is based on time-dependent current-density response theory and includes the electron-hole attraction \textit{via} a tensorial long-range exchange-correlation kernel, which we calculate self-consistently using the bootstrap method. By bridging with the Wannier-interpolation of the independent-particle transition matrix elements, the resulting numerical scheme is very general and allows resolving narrow many-body spectral features at low computational cost. We showcase its potential by inspecting the second-harmonic generation in the benchmark zinc-blende semiconductor GaAs, the layered graphitic semiconductor BC$_{2}$N and the Weyl semimetal TaAs. Our results show that excitonic effects can give rise to large and sharply localized one- and two-photon resonances that are absent in the independent-particle approximation. We find overall good agreement with available experimental measurements, capturing the magnitude and peak-structure of the spectrum as well as the angular dependence at fixed photon energy. The implementation of the method in Wannier-based code packages can serve as a basis for performing accurate theoretical predictions of quadratic optical properties in a vast pool of materials.

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Peio Garcia-Goiricelaya, Jyoti Krishna, Julen Ibañez-Azpiroz. 2023-01-02. Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor. https://doi.org/10.1103/physrevb.107.205101

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