Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

• Diffusion Kinetics of Ba Cations in Perovskite BaTiO3: A Combined Tracer Diffusion and Metadynamics Study

  2026 Chemistry of Materials article Materials Science Ferroelectric and Piezoelectric Materials Open access

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• Simulating H$$^+$$, O$$^{2-}$$ and Sr$$^{2+}$$ transport in SrTiO$$_3$$ with a machine-learning potential

  2025 Journal of Materials Science Materials in Energy article Materials Science Machine Learning in Materials Science Open access

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• A Tracer Diffusion Study of Diverse Photo‐Ionic Phenomena in Strontium Titanate

  2025 Advanced Functional Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access

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• Oxygen Diffusion in Brownmillerite Sr 2 Fe 2 O 5 is Two-Dimensional: Results from a Molecular Dynamics Study

  2024 Chemistry of Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access

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• A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation

  2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  22

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• Surface Space‐Charge Potential and Oxygen Surface Exchange Coefficient of SrTiO3: The Effect of Surface Orientation

  2022 Advanced Materials Interfaces article Materials Science Advancements in Solid Oxide Fuel Cells Open access

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• Hydration Entropy and Enthalpy of a Perovskite Oxide from Oxygen Tracer Diffusion Experiments

  2022 The Journal of Physical Chemistry Letters article Materials Science Advancements in Solid Oxide Fuel Cells

  14

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• Nonlinear ion mobility at high electric field strengths in the perovskites SrTiO3 and CH3NH3PbI3

  2021 Physical Review Materials article Engineering Perovskite Materials and Applications

  13

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• Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

  2021 Journal of Materials Chemistry A article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  36

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• Behavior of cation vacancies in single-crystal and in thin-film SrTiO3 : The importance of strontium vacancies and their defect associates

  2020 Physical Review Materials article Materials Science Electronic and Structural Properties of Oxides

  19

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• The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 3

  2020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials

  24

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11 results