Theoretical and Computational Modeling of Ferroelectrics and Multiferroics

Presentations

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

  ORAL · Invited

  March 17, 2022, 4:00 PM – March 17, 2022, 4:36 PM

  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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• Theory of Electron-Doped Ferroelectric Interfaces

  ORAL

  March 17, 2022, 4:36 PM – March 17, 2022, 4:48 PM

  Publication: https://arxiv.org/abs/2108.07250

  Presenters

  • Bill Atkinson

    Trent University

  Authors

  • Bill Atkinson

    Trent University

  • Kelsey Chapman

    Trent University

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• Microscopic polarization and magnetization fields: Including spin effects

  ORAL

  March 17, 2022, 4:48 PM – March 17, 2022, 5:00 PM

  Publication: Preprint : arXiv:2109.07997

  Presenters

  • Alistair H Duff

    Univ of Toronto

  Authors

  • Alistair H Duff

    Univ of Toronto

  • John E Sipe

    Univ of Toronto

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• Structural instabilities of double perovskite Pb₂CoTeO₆ from first principles

  ORAL

  March 17, 2022, 5:00 PM – March 17, 2022, 5:12 PM

  Presenters

  • Md Kamal Hossain

    University of California, Merced

  Authors

  • Md Kamal Hossain

    University of California, Merced

  • Elizabeth A Nowadnick

    University of California, Merced

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• Chemically decomposed elastic properties from first principles: The elastic anomaly in PbTiO₃

  ORAL

  March 17, 2022, 5:12 PM – March 17, 2022, 5:24 PM

  Presenters

  • Guru S Khalsa

    Cornell University

  Authors

  • Guru S Khalsa

    Cornell University

  • Ethan T Ritz

    University of Minnesota

  • Hsin-Yu Ko

    Cornell University

  • Robert A Distasio

    Cornell University

  • Nicole A Benedek

    Cornell University

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

  ORAL

  March 17, 2022, 5:24 PM – March 17, 2022, 5:36 PM

  Publication: 1. M. Kotiuga et al. in prep.
  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

  March 17, 2022, 5:36 PM – March 17, 2022, 5:48 PM

  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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• Analysis of Fröhlich bipolarons

  ORAL

  March 17, 2022, 5:48 PM – March 17, 2022, 6:00 PM

  Presenters

  • Lisa Lin

    University of Chicago

  Authors

  • Lisa Lin

    University of Chicago

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• A Real Space Approach to Uniqueness in Polarization

  ORAL

  March 17, 2022, 6:00 PM – March 17, 2022, 6:12 PM

  Presenters

  • SHOHAM SEN

    University of Minnesota

  Authors

  • SHOHAM SEN

    University of Minnesota

  • Kaushik Dayal

    Carnegie Mellon University

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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

  March 17, 2022, 6:12 PM – March 17, 2022, 6:24 PM

  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 BiFeO₃: thermodynamic, electronic and ferroelectric properties from first principles

  ORAL

  March 17, 2022, 6:24 PM – March 17, 2022, 6:36 PM

  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

  March 17, 2022, 6:36 PM – March 17, 2022, 6:48 PM

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

  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

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• Active intrinsic symmetry-breaking in para-phase of cubic ABO₃ perovskites and its effect on electronic properties

  ORAL

  March 17, 2022, 6:48 PM – March 17, 2022, 7:00 PM

  Publication: https://arxiv.org/abs/2106.05231

  Presenters

  • Xingang Zhao

    University of Colorado, Boulder

  Authors

  • Xingang Zhao

    University of Colorado, Boulder

  • Oleksandr I Malyi

    University of Colorado, Boulder

  • Alex Zunger

    University of Colorado, Boulder, RASEI, University of Colorado, Boulder, CO, USA

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