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, 3:00 PM – March 17, 2022, 3:36 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

  View abstract →

• Theory of Electron-Doped Ferroelectric Interfaces

  ORAL

  March 17, 2022, 3:36 PM – March 17, 2022, 3:48 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, 3:48 PM – March 17, 2022, 4:00 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, 4:00 PM – March 17, 2022, 4:12 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, 4:12 PM – March 17, 2022, 4:24 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, 4:24 PM – March 17, 2022, 4:36 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, 4:36 PM – March 17, 2022, 4:48 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, 4:48 PM – March 17, 2022, 5:00 PM

  Presenters

  • Lisa Lin

    • University of Chicago

  Authors

  • Lisa Lin

    • University of Chicago

  View abstract →

• A Real Space Approach to Uniqueness in Polarization

  ORAL

  March 17, 2022, 5:00 PM – March 17, 2022, 5:12 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, 5:12 PM – March 17, 2022, 5:24 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, 5:24 PM – March 17, 2022, 5:36 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, 5:36 PM – March 17, 2022, 5:48 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, 5:48 PM – March 17, 2022, 6:00 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

  View abstract →