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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 27: Polar oxides: Lithium niobate and lithium tantalate

KFM 27.4: Talk

Thursday, March 21, 2024, 16:00–16:20, TC 010

Vibrational and optical properties of LiNbO3 and LiTaO3 under uniaxial stress — •Mike Pionteck1, Matthias Roeper2, Ekta Singh2, Boris Koppitz2, Sven Reitzig2, Michael Lange2, Sam Seddon2, Michael Rüsing2,3, Laura Padberg3, Simone Sanna1, and Lukas Eng2,41Institut für Theoretische Physik, Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen, 35392 Gießen, Germany — 2Institut für Angewandte Physik, Technische Universität Dresden, 01062 Dresden, Germany — 3Paderborn University, Integrated Quantum Optics, Institute for Photonic Quantum Systems (PhoQS), Warburger Str. 100, 33098 Paderborn, Germany — 4ct.qmat: Dresden-Würzburg Cluster of Excellence - EXC 2147, TU Dresden, 01062 Dresden, Germany

Our work provides, for the first time, a theoretical description of phonon frequencies of LiNbO3 and LiTaO3 under uniaxial stress along Cartesian axes using density functional theory (DFT). The calculations show a roughly linear dependence of the Raman frequencies on the applied uniaxial stress, which is confirmed by corresponding Raman measurements [1]. Additionally, we model linear and non-linear optical properties of LiNbO3 in dependence on uniaxial stress using time-domain DFT. We find roughly linear changes for all components of the second harmonic generation under uniaxial stress. From the calculated dielectric tensor under stress, the dispersion of the piezo-optic and photoelastic coefficients are obtained. [1] E. Singh et al. Phys. Rev. Mat. 7, 024420 (2023).

Keywords: Ferroelectrics; Density functional theory; Stress; Strain; Raman spectroscopy

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