Publications PD Dr. Roger A. De Souza

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  • Zhang, Haiwu; Ramadan, Amr. H. H.; De Souza, Roger A.
    Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors
    Journal of materials chemistry / A, 6, 9116-9123 (2018)
    [DOI: 10.1039/C8TA02545B]
  • Kumar, Nitish; Patterson, Eric A.; Frömling, Till; Gorzkowski, Edward P.; Eschbach, Peter; Love, Ian; Müller, Michael Patrick; de Souza, Roger; Tucker, Julie; Reese, Steven R.; Cann, David P.
    Defect mechanisms in BaTiO3‐BiMO3 ceramics
    Journal of the American Ceramic Society, 101, 2376-2390 (2018)
    [DOI: 10.1111/jace.15403]
  • Mueller, Michael; de Souza, Roger
    SIMS study of oxygen diffusion in monoclinic HfO 2
    Applied physics letters, 112, 051908 - (2018)
    [DOI: 10.1063/1.5020370]
  • Gries, Ute; Schraknepper, Henning; Skaja, K.; Gunkel, Felix; Hoffmann-Eifert, S.; Waser, Rainer; de Souza, Roger
    A SIMS study of cation and anion diffusion in tantalum oxide
    Physical chemistry, chemical physics : PCCP, 2018, 989-996 (2018)
    [DOI: 10.1039/C7CP07441G]
  • Witte, Wolfram; de Souza, Roger; Martin, Manfred; Eicke, Axel; Hariskos, Dimitrios
    Deuterium Markers in CdS and Zn(O,S) Buffer Layers Deposited by Solution Growth for Cu(In,Ga)Se 2 Thin-Film Solar Cells
    Physica status solidi / Rapid research letters, 11, 1700288 (2017)
    [DOI: 10.1002/pssr.201700288]
  • Zurhelle, Alexander; Tong, Xiaorui; Klein, Andreas; Mebane, David S.; de Souza, Roger
    A Space-Charge Treatment of the Increased Concentration of Reactive Species at the Surface of a Ceria Solid Solution
    Angewandte Chemie / International edition, 56, 14516-14520 (2017)
    [DOI: 10.1002/anie.201708118]
  • Kura, Chiharu; Kunisada, Yuji; Tsuji, Etsushi; Zhu, Chunyu; Habazaki, Hiroki; Nagata, Shinji; Müller, Michael Patrick; de Souza, Roger; Aoki, Yoshitaka
    Hydrogen separation by nanocrystalline titanium nitride membranes with high hydride ion conductivity
    Nature energy, 2, 786-794 (2017)
    [DOI: 10.1038/s41560-017-0002-2]
  • de Souza, Roger
    Limits to the rate of oxygen transport in mixed-conducting oxides
    Journal of materials chemistry / A, 5, 20334-20350 (2017)
    [DOI: 10.1039/C7TA04266C]
  • Beschnitt, Stefan; de Souza, Roger
    Impurity diffusion of Hf and Zr in Gd-doped CeO 2
    Solid state ionics, 305, 23-29 (2017)
    [DOI: 10.1016/j.ssi.2017.03.029]
  • Schie, Marcel; Müller, Michael P.; Salinga, Martin; Waser, Rainer; de Souza, Roger
    Ion migration in crystalline and amorphous HfO X
    The journal of chemical physics, 146, 094508 (2017)
    [DOI: 10.1063/1.4977453]
  • De Souza, Roger A.; Amezawa, Koji; Burriel, Mónica; Chueh, William; Kelder, Erik M.
    Special Issue for the E-MRS Spring Meeting Symposium D on Solid State Ionics
    Solid state ionics, 299, 1-1 (2017)
    [DOI: 10.1016/j.ssi.2016.12.018]
  • Schraknepper, Henning; Bäumer, Christoph; Gunkel, Felix; Dittmann, Regina; de Souza, Roger
    Pulsed laser deposition of SrRuO 3 thin-films: The role of the pulse repetition rate
    APL materials, 4, 126109 (2016)
    [DOI: 10.1063/1.4972996]
  • Genreith-Schriever, Annalena R.; de Souza, Roger
    Field-enhanced ion transport in solids: Reexamination with molecular dynamics simulations
    Physical review / B covering condensed matter and materials physics, 94, 224304 (2016)
    [DOI: 10.1103/PhysRevB.94.224304]
  • Ramadan, Amr Hazem Helmy; de Souza, Roger
    Atomistic simulations of symmetrical low-angle [100] (01/) tilt boundaries in SrTiO3
    Acta materialia, 118, 286-295 (2016)
    [DOI: 10.1016/j.actamat.2016.07.035]
  • Teusner, Markus; De Souza, R. A.; Krause, H.; Ebbinghaus, S. G.; Martin, M.
    Oxygen transport in undoped and doped mayenite
    Solid state ionics, 284, 25-27 (2016)
    [DOI: 10.1016/j.ssi.2015.11.024]
  • Gunkel, Felix; Waser, Rainer; Ramadan, Amr Hazem Helmy; De Souza, Roger A.; Hoffmann-Eifert, Susanne; Dittmann, Regina
    Space charges and defect concentration profiles at complex oxide interfaces
    Physical review / B covering condensed matter and materials physics, 93, 245431 (2016)
    [DOI: 10.1103/PhysRevB.93.245431]
  • Genreith-Schriever, Annalena R.; Hebbeker, Pascal; Hinterberg, Judith Maria; Zacherle, Tobias; De Souza, Roger A.
    Understanding Oxygen-Vacancy Migration in the Fluorite Oxide CeO2: An Ab Initio Study of Impurity-Anion Migration
    The journal of physical chemistry, 119, 28269-28275 (2015)
    [DOI: 10.1021/acs.jpcc.5b07813]
  • Mebane, David S.; De Souza, Roger A.
    A generalised space-charge theory for extended defects in oxygen-ion conducting electrolytes: from dilute to concentrated solid solutions
    Energy & environmental science, 8, 2935-2940 (2015)
    [DOI: 10.1039/C5EE02060C]
  • De Souza, Roger A.
    Oxygen Diffusion in SrTiO 3 and Related Perovskite Oxides
    Advanced functional materials, 25, 6326-6342 (2015)
    [DOI: 10.1002/adfm.201500827]
  • Beschnitt, Stefan; Zacherle, Tobias; De Souza, Roger A.
    Computational Study of Cation Diffusion in Ceria
    The journal of physical chemistry / C, 119, 27307-27315 (2015)
    [DOI: 10.1021/acs.jpcc.5b09499]
  • Ramadan, Amr H. H.; Hesselmann, Linda; De Souza, Roger A.
    The phase stability of Ca2TiO4 and related Ruddlesden–Popper phases
    Journal of physics and chemistry of solids, 86, 90-94 (2015)
    [DOI: 10.1016/j.jpcs.2015.06.022]
  • Kessel, Markus; De Souza, Roger A.; Martin, Manfred
    Oxygen diffusion in single crystal barium titanate
    Physical chemistry, chemical physics, 17, 12587-12597 (2015)
    [DOI: 10.1039/C5CP01187F]
  • Teusner, Markus; De Souza, Roger; Krause, Holger; Ebbinghaus, Stefan G.; Belghoul, Badreddine; Martin, Manfred
    Oxygen Diffusion in Mayenite
    The journal of physical chemistry , 119, 9721-9727 (2015)
    [DOI: 10.1021/jp512863u]
  • Falkenstein, Andreas; Mueller, David N.; De Souza, Roger A.; Martin, Manfred
    Chemical relaxation experiments on mixed conducting oxides with large stoichiometry deviations
    Solid state ionics, 280, 66-73 (2015)
    [DOI: 10.1016/j.ssi.2015.07.023]
  • Rupp, Jennifer L. M.; De Souza, Roger A.; Lubomirsky, Igor; Preis, Wolfgang; Kelder, Erik M.
    EMRS 2014 Solid State Ionics issue
    Solid state ionics, 273, 1-1 (2015)
    [DOI: 10.1016/j.ssi.2015.03.031]
  • Du, Hongchu; Jia, Chun-Lin; Houben, Lothar; Metlenko, Veronika; De Souza, Roger A.; Waser, Rainer; Mayer, Joachim
    Atomic structure and chemistry of dislocation cores at low-angle tilt grain boundary in SrTiO3 bicrystals
    Acta materialia, 89, 344-351 (2015)
    [DOI: 10.1016/j.actamat.2015.02.016]
  • De Souza, Roger
    Introduction to the special issue on defects and transport in complex oxides
    Computational materials science, 103, 205- (2015)
    [DOI: 10.1016/j.commatsci.2015.04.007]
  • Vøllestad, Einar; Teusner, Markus; De Souza, Roger A.; Haugsrud, Reidar
    Diffusion of Nd and Mo in lanthanum tungsten oxide
    Solid state ionics, 274, 128-133 (2015)
    [DOI: 10.1016/j.ssi.2015.03.011]
  • Metlenko, Veronika; Ramadan, Amr H. H.; Gunkel, Felix; Du, Hongchu; Schraknepper, Henning; Hoffmann-Eifert, Susanne; Dittmann, Regina; Waser, Rainer; De Souza, Roger
    Do dislocations act as atomic autobahns for oxygen in the perovskite oxide SrTiO3?
    Nanoscale, 6, 12864-12876 (2014)
    [DOI: 10.1039/c4nr04083j]
  • Schie, Marcel; Waser, Rainer; De Souza, Roger
    A Simulation Study of Oxygen-Vacancy Behavior in Strontium Titanate: Beyond Nearest-Neighbor Interactions
    The journal of physical chemistry / C, Nanomaterials and interfaces, 118, 15185-15192 (2014)
    [DOI: 10.1021/jp504436t]
  • De Souza, Roger; Gunkel, Felix; Hoffmann-Eifert, Susanne; Dittmann, Regina
    Finite-size versus interface-proximity effects in thin-film epitaxial SrTiO3
    Physical review / B, Condensed matter and materials physics, 89, 241401 (2014)
    [DOI: 10.1103/PhysRevB.89.241401]
  • De Souza, Roger; Voisin, Christophe; Schraknepper, Henning; Teusner, Markus; Kessel, Markus Franz; Dufour, Pascal; Tenailleau, Christophe; Guillemet-Fritsch, Sophie
    Complex diffusion behavior of oxygen in nanocrystalline BaTiO3 ceramics
    Physical chemistry, chemical physics : PCCP, 16, 2568-2575 (2014)
    [DOI: 10.1039/c3cp53979b]
  • Li, Ming; Pietrowski, Martha Joanna; De Souza, Roger; Zhang, Huairuo; Reaney, Ian M.; Cook, Stuart N.; Kilner, John A.; Sinclair, Derek C.
    A family of oxide ion conductors based on the ferroelectric perovskite Na0.5Bi0.5TiO3
    Nature materials, 13, 31-35 (2014)
    [DOI: 10.1038/NMAT3782]
  • Martin, M.; Zacherle, T.; Schriever, A.; De Souza, Roger; Grieshammer, S.
    Ab initio Calculation of the Defect Structure of Ceria
    4th International Conference on Applied Human Factors and Ergonomics (AHFE) 2012 : [21 - 25 July 2012; proceedings] / [ed. Gavriel Salvendy ...] ; [6]. Advances in ergonomics in manufacturing / ed. by Stefan Trzcielinski and Waldemar Karwowski (2013)
    [DOI: 10.1149/05701.2405ecst]
  • Pietrowski, M. J.; De Souza, R. A.; Fartmann, M.; ter Veen, R.; Martin, M.
    Oxygen Isotope Transport Properties of Yttria-Stabilized Zirconia (YSZ) in O-2(-) and H2O-Containing Atmospheres
    Fuel Cells, 13, 673-681 (2013)
    [DOI: 10.1002/fuce.201300087]
  • Ramadan, Amr; Allan, Neil L.; De Souza, Roger
    Simulation Studies of the Phase Stability of the Srn+1TinO3n+1 Ruddlesden-Popper Phases
    Journal of the American Ceramic Society, 96, 2316-2321 (2013)
    [DOI: 10.1111/jace.12300]
  • Hinterberg, Judith Maria; Zacherle, T.; De Souza, R. A.
    Activation Volume Tensor for Oxygen-Vacancy Migration in Strained CeO2 Electrolytes
    Physical review letters : PRL, 110, 205901 (2013)
    [DOI: 10.1103/PhysRevLett.110.205901]
  • Zacherle, Tobias; Schriever, Annalena; De Souza, Roger; Martin, Manfred
    Ab initio analysis of defect structure of ceria
    Physical review / B, Condensed matter and materials physics, 87, 134104 (2013)
    [DOI: 10.1103/PhysRevB.87.134104]
  • De Souza, Roger; Ramadan, Amr
    Ionic conduction in the SrTiO3 YSZ SrTiO3 heterostructure
    Physical chemistry, chemical physics : PCCP, 15, 4505-4509 (2013)
    [DOI: 10.1039/c3cp44399j]
  • Pietrowski, Martha Joanna; De Souza, Roger; Kim, Sangtae; Munir, Zuhair A.; Martin, Manfred
    Dehydration kinetics of nano-YSZ ceramics monitored by in-situ infrared spectroscopy
    Solid state ionics, 225 Special, 241-244 (2012)
    [DOI: 10.1016/j.ssi.2012.02.033]
  • Schie, Marcel; Marchewka, Astrid; De Souza, Roger; Waser, Rainer
    Atomistic Simulation Study on Oxygen Deficient Strontium Titanate
    Frontiers in electronic materials : a collection of extended abstracts of the Nature Conference Frontiers in Electronic Materials, June 17th to 20th, Aachen, Germany ; [correlation effects, spintronics, and memristive phenomena - fundamentals and applications] / ed. by Joerg Heber ... (2012)
  • Schie, Marcel; Marchewka, Astrid; Müller, Thomas; De Souza, Roger; Waser, Rainer
    Molecular Dynamics Simulations of Oxygen Vacancy Diffusion in SrTiO 3
    Journal of physics / Condensed matter, 24, 485002-485008 (2012)
    [DOI: 10.1088/0953-8984/24/48/485002]
  • De Souza, Roger; Metlenko, Veronika; Park, Daesung; Weirich, Thomas
    Behavior of oxygen vacancies in single-crystal SrTiO3 : equilibrium distribution and diffusion kinetics
    Physical review / B, Condensed matter and materials physics, 85, 174109 (2012)
    [DOI: 10.1103/PhysRevB.85.174109]
  • De Souza, Roger; Ramadan, Amr; Hoerner, Stefanie
    Modifying the barriers for oxygen-vacancy migration in fluorite-structured CeO2 electrolytes through strain: a computer simulation study
    Energy & environmental science, 5, 5445-5453 (2012)
    [DOI: 10.1039/c2ee02508f]
  • Hirsemann, Dunja; Shylesh, Sankaranarayanapillai; De Souza, Roger; Diar-Bakerly, Bashar; Biersack, Bernhard; Müller, David Nikolaus; Martin, Manfred; Schobert, Rainer; Breu, Josef
    Large-Scale, Low-Cost Fabrication of Janus-Type Emulsifiers by Selective Decoration of Natural Kaolinite Platelets
    Angewandte Chemie / International edition, 51, 1348-1352 (2012)
    [DOI: 10.1002/anie.201106710]
  • Pin, Sonia; Newton, Mark A.; D'Acapito, Francesco; Zema, Michele; Tarantino, Serena C.; Spinolo, Giorgio; De Souza, Roger; Martin, Manfred; Ghigna, Paolo
    Mechanisms of Reactions in the Solid State: (110) Al2O3 + (001) ZnO Interfacial Reaction
    The journal of physical chemistry / C, Nanomaterials and interfaces, 116, 980-986 (2012)
    [DOI: 10.1021/jp209622u]
  • Mueller, David N.; De Souza, Roger; Yoo, Han-Ill; Martin, Manfred
    Phase Stability and Oxygen Nonstoichiometry of Highly Oxygen-Deficient Perovskite-Type Oxides: A Case Study of (Ba,Sr)(Co,Fe)O3−δ
    Chemistry of materials, 24, 269-274 (2012)
    [DOI: 10.1021/cm2033004]
  • Harvey, Steven P.; De Souza, Roger; Martin, Manfred
    Diffusion of La and Mn in Ba0.5Sr0.5Co0.8Fe0.2O3−δ polycrystalline ceramics
    Energy & environmental science, 5, 5803-5813 (2012)
    [DOI: 10.1039/c1ee02740a]
  • Mauder, Christof; Reuters, Benjamin; Behmenburg, Hannes; De Souza, Roger; Woitok, Joachim F.; Chou, Mitch M. C.; Heuken, Michael; Kalisch, Holger; Jansen, Rolf H.
    Mechanisms of impurity incorporation during MOVPE growth of m-plane GaN layers on LiAlO2
    Physica status solidi / C, Current topics in solid state physics, 8, 2050-2052 (2011)
    [DOI: 10.1002/pssc.201001027]
  • Quach, Dat V.; Kim, Sangtae; De Souza, Roger; Martin, Manfred; Munir, Zuhair A.
    Grain Size Effect in the Electrical Properties of Nanostructured Functional Oxides through Pressure Modification of the Spark Plasma Sintering Method
    Key engineering materials, 484, 107-116 (2011)
    [DOI: 10.4028/]