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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).