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Defect formation in chemically reduced congruent LiTaO3: ab initio simulations and inelastic neutron scattering

Journal of Materials Chemistry C 9 (2021) 13484–13499
T. Köhler, M. Zschornak, M. Zbiri, J. Hanzig, C. Röder, C. Funke, H. Stöcker, E. Mehner, D. C. Meyer

Investigation of chemically reduced congruent lithium tantalate
Lithium tantalate (LiTaO3) has large technological importance due to numerous applications, but temperature treatment influences the optical and electrical properties of the material due to the incorporation of defects. Inelastic neutron spectra were measured in situ to identify the point defects and separate them from further contributions. The influence of ferroelectric domains was analysed by Raman and FT-IR spectroscopy. Combining the results of the different techniques, we can elucidate the role of lithium and oxygen vacancies during the annealing of congruent LiTaO3.

Publikationen 2022:

Publikationen 2021:

Konferenzbeiträge 2022:

  • M. Zschornak, C. Wagner, M. Vallinayagam, M. Nentwich, D. C. Meyer, K. Fischer
    Advances in the Parameter Space Concept for Crystal Structure Determination – a maximum resolution study
    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, München, 14.–17. März 2022, Poster

  • C. Ludt, M. Zschornak
    Electronic structure of the homologous series of Ruddlesden-Popper phases SrO(SrTiO3)n, (n = 0 – 3, ∞)
    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, München, 14.–17. März 2022, Poster

  • T. Weigel, J. Hanzig, E. Mehner
    The crystal structure of single crystalline PrCa4O[BO3]3
    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, München, 14.–17. März 2022, Poster

Konferenzbeiträge 2021:

  • T. Leisegang, M. Rothenberger, Y. A. Morkhova, S. Adams, V. A. Blatov, A. A. Kabanov
    Computational search for novel Zn-ion conductors — a crystallochemical, bond valence, and density functional study
    32. Seminar des Arbeitskreises Elektrochemie in Sachsen, 18. November 2021, Vortrag

  • M. Momeni, Y.-M. Li, H. Nguyen Dang Duc, M. Danziger, T. Leisegang
    Novel super-light current collectors for lithium-ion batteries
    32. Seminar des Arbeitskreises Elektrochemie in Sachsen, 18. November 2021, Vortrag

  • M. Zschornak
    How to functionalize a perovskite?
    3rd Lab Meeting of the Young Crystallographers @ STOE, Darmstadt, 28.–30. September 2021, eingeladener Vortrag

  • M. Vallinayagam
    Influence of Si on hydrogen adsorption in SMoSe Janus host layer
    3rd Lab Meeting of the Young Crystallographers @ STOE, Darmstadt, 28.–30. September 2021, Poster

  • M. Zschornak
    Advances in the Parameter Space Concept for Crystal Structure Determination – a maximum resolution study
    25th Congress of the International Union of Crystallography, Prag, Tschechische Republik, 14.–22. August 2021, Poster

  • T. Weigel, C. Richter, M. Nentwich, M. Zschornak, D. C. Meyer
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    25th Congress of the International Union of Crystallography, Prag, Tschechische Republik, 14.–22. August 2021, Poster

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    25th Congress of the International Union of Crystallography, Prag, Tschechische Republik, 14.–22. August 2021, Poster

  • Y. Morkhova, A. Kabanov, T. Leisegang, M. Rothenberger, V. Blatov
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    25th Congress of the International Union of Crystallography, Prag, Tschechische Republik, 14.–22. August 2021, Vortrag

  • M. Zschornak
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    Seminar Geomaterialien, Institut für Kristallographie, RWTH Aachen, 6. Juli 2021, eingeladener Vortrag

  • M. Zschornak
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    Scientific Seminar Series „Hardware & Numerics“, Helmholtz-Zentrum Dresden-Rossendorf, 25. Mai 2021, eingeladener Vortrag

  • Y. Morkhova, A. Kabanov, T. Leisegang
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    International Scientific Practical Conference on materials science, shape-generating technologies and equipment (ICMSSTE 2021), Yalta, Russland, 17.–20. Mai 2021, Vortrag

  • M. Zschornak
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    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, Hamburg, 15.–18. März 2021, Max-von-Laue-Preisvortrag

  • T. Weigel, C. Richter, M. Nentwich, D. Novikov, M. Zschornak, D. C. Meyer
    Structure of ferroelectric low temperature phase of yttrium manganate YMn2O5 revisited
    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, Hamburg, 15.–18. März 2021, Poster

  • C. Ludt, A. Kulikov, E. Ovchinikova, D. Novikov, D. C. Meyer, M. Zschornak
    Controlled tuning of atomic structure in functional materials by acoustic standing waves and electric fields
    29. Jahrestagung der Deutschen Gesellschaft für Kristallographie, Hamburg, 15.–18. März 2021, Poster

  • T. Leisegang, M. de Vivanco, M. Rothenberger, A. A. Kabanov, Y. A. Morkhova, R. A. Eremin, V. A. Blatov
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    11th German Frontiers of Engineering Conference – INDOGFOE 2021, Indian Department of Science and Technology & Alexander von Humboldt Foundation, 25. Februar 2021, eingeladener Postervortrag

  • T. Leisegang, H. Nguyen Dang Duc, Y. M. Li, M. Danziger, W. Voitus
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    31. Seminar des Arbeitskreises Elektrochemie in Sachsen, 23. Februar 2021, Vortrag

  • T. Weigel, C. Richter, M. Nentwich, D. Novikov, M. Zschornak, D. C. Meyer
    Structural characterization of a commensurate low temperature phase of yttrium manganate oxide in picometer range with resonate X-ray diffraction
    DESY Photon Science User Meeting, Hamburg, 25.–29. Januar 2021, Poster

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