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The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 32020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials
Johannes Kaub, Joe Kler, Stephen C. Parker, Roger A. De Souza
24citations -
Diffusion Kinetics of Ba Cations in Perovskite BaTiO3: A Combined Tracer Diffusion and Metadynamics Study2026 Chemistry of Materials article Materials Science Ferroelectric and Piezoelectric Materials Open access
Sylvia Koerfer, Bianca Dißmann, Norman Schier, Han‐Ill Yoo, Manfred Martin, Roger A. De Souza
0citations -
Dissolution of donor-vacancy clusters in heavily doped n-type germanium2020 New Journal of Physics article Physics and Astronomy Semiconductor materials and interfaces Open access
Sławomir Prucnal, Maciej Oskar Liedke, Xiaoshuang Wang, Maik Butterling, M. Posselt, Joachim Knoch, +14 more
11citations -
Dependence of Oxygen Diffusion on the La and Sr Configuration in Melilite-Type La 1+ x Sr 1– x Ga 3 O 7+ x /2 by Neural Network Potential Molecular Dynamics Simulation2024 The Journal of Physical Chemistry C article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Tsubasa Koyama, Masanobu Nakayama, Judith Schuett, Steffen Grieshammer
3citations -
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations2023 Advanced Engineering Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
S. Körfer, Alexander Bonkowski, Joe Kler, P. D. Hatton, Blas Pedro Uberuaga, Roger A. De Souza
7citations -
Faster Diffusion of Oxygen Along Dislocations in (La,Sr)MnO 3+δ Is a Space‐Charge Phenomenon2021 Advanced Functional Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Jacqueline M. Börgers, Joe Kler, Ke Ran, Elizabeth Larenz, Thomas E. Weirich, Regina Dittmann, +1 more
30citations -
Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects2021 Advanced Materials Interfaces article Engineering Advanced Memory and Neural Computing Open access
Alexander F. Zurhelle, Wilhelm Stehling, Rainer M. Waser, Roger A. De Souza, Stephan Menzel
18citations -
Quantitative Determination of Native Point‐Defect Concentrations at the ppm Level in Un‐Doped BaSnO3 Thin Films2022 Advanced Functional Materials article Materials Science Electronic and Structural Properties of Oxides Open access
Kendra Solveig Belthle, Ute N. Gries, Michael P. Mueller, Dennis Kemp, Abhinav Prakash, Marc‐André Rose, +4 more
14citations -
Passivating oxidation behavior of Ti0.12Al0.21B0.67 coatings investigated by scanning transmission electron microscopy and chemical environment dependent density functional theory simulations
Sebastian Lellig, Amir Hossein Navidi Kashani, Marcus Hans, Ganesh Kumar Nayak, Johann Michler, Jochen M. Schneider
6citations