Hyperpolarizabilities of LiNbO $$_3$$ 3, LiTaO $$_3$$ 3 and KNbO $$_3$$ 3 calculated from First Principles

Mike N. Pionteck, Felix Bernhardt, Christof Dues, Kevin Eberheim, Christa Fink, Kris Holtgrewe, Florian A. Pfeiffer, Nils A. Schäfer, Leonard M. Verhoff, Ferdinand Ziese and Simone Sanna ()
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Mike N. Pionteck: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
Felix Bernhardt: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
Christof Dues: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
Kevin Eberheim: Institut für Theoretische Physik, Justus-Liebig-Universität Gießen
Christa Fink: Institut für Theoretische Physik, Justus-Liebig-Universität Gießen
Kris Holtgrewe: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
Florian A. Pfeiffer: Institut für Theoretische Physik, Justus-Liebig-Universität Gießen
Nils A. Schäfer: Institut für Theoretische Physik, Justus-Liebig-Universität Gießen
Leonard M. Verhoff: Institut für Theoretische Physik, Justus-Liebig-Universität Gießen
Ferdinand Ziese: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen
Simone Sanna: Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen

A chapter in High Performance Computing in Science and Engineering '22, 2024, pp 129-143 from Springer

Abstract: Abstract LiNbO $$_3$$ 3 , LiTaO $$_3$$ 3 , and KNbO $$_3$$ 3 are ferroelectric oxides that are largely employed in technological applications due to their strong nonlinear optical response. In this manuscript, we calculate their second and third order nonlinear susceptibilities from first principles. Two different approaches are employed, based on the perturbative estimate of the optical response in the frequency-domain, and on the time-evolution of the electric polarization, respectively. The two approaches predict second harmonic coefficients for LiNbO $$_3$$ 3 which are in excellent agreement with each other. We furthermore calculate second and third order nonlinear susceptibilities of all investigated materials. Quasiparticle effects, accounted for by means of a scissors-shift, blue-shift the calculated spectral features and reduce their intensity. A comparison of the linear and nonlinear optical response suggests that the spectra can be understood by multi-photon adsorption within the fundamental bandgap of the modeled ferroelectric oxides.

Date: 2024
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DOI: 10.1007/978-3-031-46870-4_10

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