Roger A. De Souza

RWTH Aachen University

Germany

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Articles (25)

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2025

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2025

Faster grain-boundary diffusion of oxygen has been observed experimentally in polycrystalline samples of Fe-based perovskite oxides at low temperatures, but this behaviour is at present not well understood.

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2024

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2023

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2023

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2023

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2023

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2022

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2022

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2022

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2022

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2022

Collaborators (8)

Adrian Usler

RWTH Aachen University

GERMANY

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Jurij Koruza

Graz University of Technology (90000)

AUSTRIA

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Hongbin Zhang

Junior Professor

TU Darmstadt

GERMANY

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Alison Walker

University of Bath

UNITED KINGDOM

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Georg Hoffmann

Paul Drude Institute for Solid State Electronics

GERMANY

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Andreas Klein

Technische Universität Darmstadt

GERMANY

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Matthew J. Wolf

RWTH Aachen University

GERMANY

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John Kilner

Imperial College London

UNITED KINGDOM

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Roger A. De Souza

Research Interests

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Articles (25)

Unexpectedly High Electronic Partial Conductivity of Porous Yttria-Stabilized Zirconia Thin Films

Grain-Boundary Corrosion in UO2+δ from a Defect Chemical Perspective: A Case Study of the Σ5(310)[001] Grain Boundary

From setup to analysis: A compact guide to performing Molecular Dynamics simulations of ion transport in solids

Oxygen diffusion in LaInO3 films grown by molecular beam epitaxy

Oxygen Surface Exchange on Stepped (100) Surfaces of Strontium Titanate

Understanding the role of acidity on the surface exchange reaction in mixed conductors: what is the effect of surface hydration?

Oxygen grain-boundary diffusion in (La,Sr)FeO<sub>3−<i>δ</i></sub> perovskite-oxides probed by molecular-dynamics simulations

Diffusivity Tensors of Br and Cs Vacancies in Biaxially Strained Perovskite CsPbBr<sub>3</sub>

Oxygen grain-boundary diffusion in (La,Sr)FeO3−δ perovskite-oxides probed by molecular-dynamics simulations

Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria

How space-charge behaviour at grain boundaries in electroceramic oxides is modified by two restricted equilibria

A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides

Oxygen Diffusion in Brownmillerite Sr2Fe2O5 is Two-Dimensional: Results from a Molecular Dynamics Study

One Stone, Two Birds: Using High Electric Fields to Enhance the Mobility and the Concentration of Point Defects in Ion-Conducting Solids

The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics

Revisiting point defects in ionic solids and semiconductors

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

The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations

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

High oxygen-vacancy diffusivity predicted for perovskite oxide Ca0.5Sr0.5Co0.8Fe0.2O2.5

Caution! Static Supercell Calculations of Defect Migration in Higher Symmetry ABX3 Perovskite Halides May Be Unreliable: A Case Study of Methylammonium Lead Iodide

Oxygen transport at a ferroelastic domain wall in CaTiO3

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

Quantitative Determination of Native Point‐Defect Concentrations at the ppm Level in Un‐Doped BaSnO3 Thin Films

Introduction to the special issue in honour of Prof. John Kilner’s 75th birthday

Collaborators (8)

Adrian Usler

Jurij Koruza

Hongbin Zhang

Alison Walker

Georg Hoffmann

Andreas Klein

Matthew J. Wolf

John Kilner

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