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Berlin 2024 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 9: KFM Poster Session

KFM 9.13: Poster

Montag, 18. März 2024, 18:00–20:00, Poster E

Investigation of hydrogen diffusion in LiNbO3 from density-functional theory — •Christa Fink and Simone Sanna — Institute for Theoretical Physics, Justus Liebig University Giessen, Germany

Hydrogen is always present in LiNbO3 crystals. Therefore, the lattice location of hydrogen within the crystal as well as its diffusion and mobility have been a matter of research for many years. While the energetically most favorable positions of hydrogen within the atomic lattice have been investigated intensely and suggest mostly comparable results [1, 2, 3], there exist less invetigtions of diffusion path and energy barriers [3]. To fully understand the hydrogen diffusion in LiNbO3 and to complete the current knowledge on this topic, we calculate energy barriers and three-dimensional minimum energy paths for hydrogen diffusion using the nudged elastic band method based on density-functional theory as implemented in VASP [4, 5]. Starting from the energetically most favorable position, we calculate the minimum energy path through the crystal towards the next equivalent position. [1] H. H. Nahm, C. H. Park, Appl. Phys. Lett. 78, 3812-3814 (2001). [2] K. Lengyel et al., IOP Conf. Ser.: Mater. Sci. Eng. 15, 012015 (2010). [3] T. Köhler et al., J. Mater. Chem. C 11, 520-538 (2023). [4] G. Kresse, J. Furthmüller, Computational Materials Science 6, 15 (1996). [5] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996).

Keywords: Lithium niobate; Hydrogen diffusion; Density-functional theory; Nudged elastic band method

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