First Principles Investigation of the LiNbO $$_3$$ 3 and LiTaO $$_3$$ 3 Lattice Dynamics Under Uniaxial Stress

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

A chapter in High Performance Computing in Science and Engineering '23, 2026, pp 119-131 from Springer

Abstract: Abstract Structural strain severely impacts material properties such as the linear and non-linear optical response. Although $$\upmu $$ μ -Raman spectroscopy is a well-suited technique for the investigation of such effects, it requires the knowledge on the strain dependence of the phonon frequencies. In this work, we model the phonon frequencies in the widely used ferroelectrics lithium niobate and lithium tantalate as a function of uniaxial strain via density functional theory, and compare it with existing $$\upmu $$ μ -Raman spectroscopy results. The majority of phonons shows an increase in frequency under compressive strain, while the opposite is observed for tensile strain. Moreover, for E-type phonons, we observe the lifting of degeneracy already at moderate strain fields (i.e. at $${\pm }{0.2}{\%}$$ ± 0.2 % ) along the x and y directions. This work hence allows for the systematic analysis of 3D strains in modern-type bulk and thin-film devices assembled from lithium niobate and tantalate.

Date: 2026
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-031-91312-9_9

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DOI: 10.1007/978-3-031-91312-9_9

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