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Theoretical and Computational Modeling of Ferroelectrics and Multiferroics

FOCUS · W71 · ID: 48581

Presentations

  • From Rashba Ferroelectrics to exotic spin textures: the role of spin-orbit coupling in cross-coupling phenomena

    ORAL · Invited

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    Presenters

    • Silvia Picozzi

      CNR Institute for Microelectronics and Microsystems, Consiglio Nazionale delle Ricerche CNR-SPIN (Italy), Consiglio Nazionale delle Ricerche, CNR-SPIN

    Authors

    • Silvia Picozzi

      CNR Institute for Microelectronics and Microsystems, Consiglio Nazionale delle Ricerche CNR-SPIN (Italy), Consiglio Nazionale delle Ricerche, CNR-SPIN

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  • Symmetry-based approach to identify structural prototypes of ferroic phases

    ORAL

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    Publication: 1. M. Kotiuga et al. in prep.<br>2. M. Kotiuga et al. in prep.

    Presenters

    • Michele Kotiuga

      Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    Authors

    • Michele Kotiuga

      Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne

    • Giovanni Pizzi

      Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

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  • Can free charge carriers induce structural polarization?

    ORAL

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    Publication: Li, S., & Birol, T. (2021). Free-Carrier-Induced Ferroelectricity in Layered Perovskites. Physical Review Letters, 127(8), 87601. https://doi.org/10.1103/PhysRevLett.127.087601

    Presenters

    • Shutong Li

      University of Minnesota

    Authors

    • Shutong Li

      University of Minnesota

    • Turan Birol

      University of Minnesota

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  • An Approach to Rapid Exploration-Exploitation in N-Dimensional Functional Space of Material Properties using a Physics Driven Multi-Objective Bayesian optimization

    ORAL

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    Presenters

    • Arpan Biswas

      Oak Ridge National Lab

    Authors

    • Arpan Biswas

      Oak Ridge National Lab

    • Anna N. Morozovska

      Institute of Physics, National Academy of Sciences of Ukraine, National Academy of Science of Ukraine

    • Maxim Ziatdinov

      Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge National Laboratory, Oak Ridge National Lab

    • Eugene A. Eliseev

      Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, National Academy of Science of Ukraine

    • Sergei V Kalinin

      Oak Ridge National Lab, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory

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  • Co-substituted BiFeO<sub>3</sub>: thermodynamic, electronic and ferroelectric properties from first principles

    ORAL

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    Presenters

    • Shivani Grover

      Department of Chemistry, University of Reading

    Authors

    • Shivani Grover

      Department of Chemistry, University of Reading

    • Keith T Butler

      SciML, Scientific Computing Department, Rutherford Appleton Laboratory

    • Umesh V Waghmare

      Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Jawaharlal Nehru Centre for Advanced Scientific Research, India

    • Ricardo Grau-Crespo

      Department of Chemistry, University of Reading, Department of Chemistry, University of Reading, UK

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  • First-principles calculation of the bulk flexoelectric tensor

    ORAL

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    Publication: [1] Royo and Stengel, Physical Review X 9, 021050 (2019).<br>[2] Romero et al., Journal of Chemical Physics 152, 124102 (2020).<br>[3] Springolo, Royo and Stengel, Physical Review Letters (in press), arXiv:2010.08470.<br><br>

    Presenters

    • Miquel Royo

      ICMAB-CSIC, Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain

    Authors

    • Massimiliano Stengel

      ICREA-Inst Catalana de Recerca i Estudis, Autonomous University of Barcelona, ICMAB-CSIC

    • Miquel Royo

      ICMAB-CSIC, Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain

    View abstract →