Computational Design and Discovery of Novel Materials VI

Presentations

• Multiferroic Properties of Polar Metallocenes

  ORAL

  March 16, 2022, 11:30 AM – March 16, 2022, 11:42 AM

  Presenters

  • R. E Cohen

    • Carnegie Inst of Washington
    • EPL, Carnegie Institution for Science
    • Carnegie Institution for Science

  Authors

  • R. E Cohen

    • Carnegie Inst of Washington
    • EPL, Carnegie Institution for Science
    • Carnegie Institution for Science

  View abstract →

• Functional ABC intermetallics from first principles

  ORAL

  March 16, 2022, 11:42 AM – March 16, 2022, 11:54 AM

  Presenters

  • Konrad T Genser

    • Rutgers
    • Rutgers University

  Authors

  • Konrad T Genser

    • Rutgers
    • Rutgers University

  • Karin M Rabe

    • Rutgers University, New Brunswick
    • Rutgers University

  View abstract →

• Novel Chiral Materials for Optoelectronic and Spintronic applications.

  ORAL

  March 16, 2022, 11:54 AM – March 16, 2022, 12:06 PM

  Presenters

  • Zachary L Romestan

    • West Virginia University

  Authors

  • Zachary L Romestan

    • West Virginia University

  • He Xu

    • Catalan Institute of Nanoscience and Nanotechnology

  • Emma McCabe

    • Department of Physics, Durham University

  • Eric Bousquet

    • Physique Théorique des Matériaux, Université de Liége
    • University of Liege
    • ULiege

  • Aldo H Romero

    • West Virginia University

  View abstract →

• Understanding Atomic Site Disorder in Complex Materials

  ORAL

  March 16, 2022, 12:06 PM – March 16, 2022, 12:18 PM

  Publication: N/A

  Presenters

  • Ridwan Nahar

    • Department of Physics and Astronomy, University of Alabama

  Authors

  • Ridwan Nahar

    • Department of Physics and Astronomy, University of Alabama

  • Ridwan Nahar

    • Department of Physics and Astronomy, University of Alabama

  • Sujan Budhathoki

    • Department of Physics and Astronomy, University of Alabama

  • Ka Ming Law

    • Department of Physics and Astronomy, University of Alabama

  • Casey Temple

    • Department of Physics and Astronomy, University of Alabama

  • Derek Davis

    • Department of Physics and Astronomy, University of Alabama

  • Robert Browning

    • Department of Physics and Astronomy, University of Alabama

  • Peter Powell

    • Department of Physics and Astronomy, University of Alabama

  • Gabriel Feng

    • Department of Physics and Astronomy, University of Alabama

  • Sahuj Mehta

    • Department of Physics and Astronomy, University of Alabama

  • Christian Darr

    • Department of Physics and Astronomy, University of Alabama

  • Adam Hauser

    • Department of Physics and Astronomy, University of Alabama

  View abstract →

• A chemical understanding of the anomalously large bandgap of alpha-PbO

  ORAL

  March 16, 2022, 12:18 PM – March 16, 2022, 12:30 PM

  Presenters

  • Emily Oliphant

    • University of Michigan

  Authors

  • Emily Oliphant

    • University of Michigan

  • Wenhao Sun

    • University of Michigan

  • Emmanouil Kioupakis

    • University of Michigan

  View abstract →

• Crystal Features Controlling Oxygen Vacancy Formation in ABO₃ Perovskites

  ORAL

  March 16, 2022, 12:30 PM – March 16, 2022, 12:42 PM

  Publication: https://doi.org/10.1021/jacs.1c05570

  Presenters

  • Robert B Wexler

    • Princeton University

  Authors

  • Robert B Wexler

    • Princeton University

  • Gopalakrishnan S Gautam

    • Indian Institute of Science

  • Ellen B Stechel

    • Arizona State University

  • Emily A Carter

    • University of California, Los Angeles

  View abstract →

• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides

  ORAL

  March 16, 2022, 12:42 PM – March 16, 2022, 12:54 PM

  Publication: [1] D. Li et al., Nature 572, 624 (2019)
  [2] A. Sahinovic and B. Geisler, arXiv:2104.02529 [cond-mat.supr-con] (2021), Phys. Rev. Research, in print

  Presenters

  • Benjamin Geisler

    • University of Duisburg-Essen

  Authors

  • Benjamin Geisler

    • University of Duisburg-Essen

  • Armin Sahinovic

    • University of Duisburg-Essen

  View abstract →

• Rediscovering Cr₂S₃ as Half-semiconducting Antiferromagnet

  ORAL

  March 16, 2022, 12:54 PM – March 16, 2022, 1:06 PM

  Publication: This work is planned to submit to PRB.

  Presenters

  • Minwoong Joe

    • Sungkyunkwan Univ

  Authors

  • Minwoong Joe

    • Sungkyunkwan Univ

  • Yisehak Gebredingle

    • Sungkyunkwan Univ

  • Changgu Lee

    • Sungkyunkwan Univ

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• Theoretical Investigation on the Effect of Transition-Metal Doping on Seebeck Coefficient of SiGe Alloy

  ORAL

  March 16, 2022, 1:06 PM – March 16, 2022, 1:18 PM

  Publication: [1] Delime-Codrin K. et al., Appl. Phys. Express 12, 045507, 2019
  [2] Yamada R. et al., Solid State Commun. 323, 114115, 2021

  Presenters

  • Tien Quang Nguyen

    • Osaka University
    • Division of Materials and Manufacturing Science, Osaka University

  Authors

  • Tien Quang Nguyen

    • Osaka University
    • Division of Materials and Manufacturing Science, Osaka University

  • Ngoc Nam Ho

    • Osaka University
    • Division of Materials and Manufacturing Science, Osaka University

  • Katsuhiro Suzuki

    • Osaka Univ.
    • Osaka University
    • Division of Materials and Manufacturing Science, Osaka University

  • Akira Masago

    • Osaka University
    • Center for Spintronics Research Network, Osaka University

  • Hikari Shinya

    • Tohoku University
    • Research Institute of Electrical Communication, Tohoku University

  • Tetsuya Fukushima

    • The University of Tokyo
    • Institute of Solid State Physics, The University of Tokyo

  • Kazunori Sato

    • Osaka Univ.
    • Osaka University
    • Division of Materials and Manufacturing Science, Osaka University
    • Osaka University, CSRN-Osaka

  View abstract →

• Prediction of nontrivial band topology and superconductivity in metallic Si allotropes stable at ambient pressure

  ORAL

  March 16, 2022, 1:18 PM – March 16, 2022, 1:30 PM

  Publication: Yoon-Gu Kang, In-Ho Lee, Myung Joon Han, and Kee Joo Chang, Phys. Rev. Materials 5, 104802 (2021).

  Presenters

  • Yoon-Gu Kang

    • Korea Adv Inst of Sci & Tech

  Authors

  • Yoon-Gu Kang

    • Korea Adv Inst of Sci & Tech

  • In-Ho Lee

    • Korea Research Institute of Standards and Science

  • Myung Joon Han

    • KAIST

  • Kee Joo Chang

    • Korea Adv Inst of Sci & Tech

  View abstract →