Computational Design, Understanding and Discovery of Novel Materials V

Presentations

• Machine Learning Based Electronic Structure Prediction: From Nanostructures to Complex Alloys

  ORAL · Invited

  March 8, 2023, 11:30 AM – March 8, 2023, 12:06 PM

  Presenters

  • Amartya S Banerjee

    • University of California, Los Angeles

  Authors

  • Amartya S Banerjee

    • University of California, Los Angeles

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• Novel high-mobility candidates from the Materials Cloud 2D database

  ORAL

  March 8, 2023, 12:06 PM – March 8, 2023, 12:18 PM

  Presenters

  • Norma Rivano

    • THEOS, EPFL; NCCR, MARVEL

  Authors

  • Norma Rivano

    • THEOS, EPFL; NCCR, MARVEL

  • Thibault Sohier

    • Université de Montpellier, CNRS

  • Giovanni Pizzi

    • THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute
    • THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut
    • THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institute
    • THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut
    • THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut
    • THEOS, EPFL
    • THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut
    • THEOS, EPFL; LMS, Paul Scherrer Institut; NCCR MARVEL

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• A novel first principles framework for the study of chiral matter

  ORAL

  March 8, 2023, 12:18 PM – March 8, 2023, 12:30 PM

  Presenters

  • Shivang Agarwal

    • University of California, Los Angeles

  Authors

  • Shivang Agarwal

    • University of California, Los Angeles

  • Amartya S Banerjee

    • University of California, Los Angeles

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• Trends in MXene structure due to elemental composition: A DFT study

  ORAL

  March 8, 2023, 12:30 PM – March 8, 2023, 12:42 PM

  Presenters

  • Emily Sutherland

    • Worcester Polytechnic Institute

  Authors

  • Emily Sutherland

    • Worcester Polytechnic Institute

  • N. Aaron Deskins

    • Worcester Polytechnic Institute

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• Mapping 2D Sliding Mechanisms of Bilayer and Bulk Ni-doped MoS₂ from First Principles

  ORAL

  March 8, 2023, 12:42 PM – March 8, 2023, 12:54 PM

  Presenters

  • Elsa B Vazquez

    • University of California, Merced

  Authors

  • Elsa B Vazquez

    • University of California, Merced

  • Enrique Guerrero

    • University of California, Merced

  • David A Strubbe

    • University of California, Merced

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• Computational dissection of 2-dimensional tetrahexagonal InN alloys: Anisotropic mechanical, electronic, and charge carrier transport properties for photocatalytic water splitting

  ORAL

  March 8, 2023, 12:54 PM – March 8, 2023, 1:06 PM

  Presenters

  • Engin Durgun

    • Bilkent University UNAM

  Authors

  • Engin Durgun

    • Bilkent University UNAM

  • Dogukan H Ozbey

    • Bilkent University UNAM

  • Mehmet E Kilic

    • Korea Institute of Science and Technology

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• Machine learning of borophene-boride hetero-structures for borophene synthesis

  ORAL

  March 8, 2023, 1:06 PM – March 8, 2023, 1:18 PM

  Presenters

  • Luqing Wang

    • Northwestern University

  Authors

  • Luqing Wang

    • Northwestern University

  • Qunfei Zhou

    • Northwestern University

  • Qiucheng Li

    • Northwestern University

  • Joshua T Paul

    • Argonne National Laboratory

  • Mark C Hersam

    • Northwestern University

  • Pierre Darancet

    • Argonne National Laboratory

  • Maria K Chan

    • Argonne National Laboratory

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• Expanding two-dimensional databases by combining exhaustive search and machine learning

  ORAL

  March 8, 2023, 1:18 PM – March 8, 2023, 1:30 PM

  Presenters

  • Aldo H Romero

    • West Virginia University

  Authors

  • Aldo H Romero

    • West Virginia University

  • Ludger Witz

    • University of Luxembourg Limpertsberg
    • Luxembourg University, Luxembourg

  • Hai-Chen Wang

    • Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg

  • Jonathan Schmidt

    • Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg

  • Miguel A Marques

    • Institut fuer Physik, Martin-Luther-Universitat Halle-Wittenberg

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• Leveraging Deep Neural Networks and Density Functional Theory to guide two-dimensional material synthesis using Chemical Vapor Deposition.

  ORAL

  March 8, 2023, 1:30 PM – March 8, 2023, 1:42 PM

  Presenters

  • John P Ferrier

    • Northeastern University

  Authors

  • John P Ferrier

    • Northeastern University

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• Janus Ge2PX (X: N, As, Sb, Bi) Monolayers: First-principles Investigation of Electronic and Thermomelectric Properties

  ORAL

  March 8, 2023, 1:42 PM – March 8, 2023, 1:54 PM

  Presenters

  • Dogukan H Ozbey

    • Bilkent University UNAM

  Authors

  • Engin Durgun

    • Bilkent University UNAM

  • Dogukan H Ozbey

    • Bilkent University UNAM

  • Gozde Ozbal-Sargin

    • Bilkent University UNAM

  • Mirali Jahangirzadeh

    • Bilkent University UNAM

  • Haldun Sevincli

    • Izmir Institute of Technology

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• Exploring MAX and MAB phases using first-principles methods

  ORAL

  March 8, 2023, 1:54 PM – March 8, 2023, 2:06 PM

  Publication: Yes, the work to be presented in my talk will be submitted for the publication in the coming year.

  Presenters

  • Paromita Dutta

    • University of Minnesota

  Authors

  • Paromita Dutta

    • University of Minnesota

  • Deniz Cakir

    • University of North Dakota

  • Turan Birol

    • University of Minnesota

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• Elastic Properties in Monolayer Covalent-Organic Frameworks

  ORAL

  March 8, 2023, 2:06 PM – March 8, 2023, 2:18 PM

  Publication: arXiv:2207.06787 [cond-mat.mtrl-sci]

  Presenters

  • David Bodesheim

    • Technische Universität Dresden

  Authors

  • David Bodesheim

    • Technische Universität Dresden

  • Alexander Croy

    • Friedrich Schiller University Jena
    • Friedrich-Schiller-Universität Jena

  • Arezoo Dianat

    • Technische Universität Dresden

  • Gianaurelio Cuniberti

    • Technische Universität Dresden

  • Antonios Raptakis

    • Technische Universität Dresden

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• Elemental Amorphous Carbon versus Binary Amorphous Boron Nitride Monolayers

  ORAL

  March 8, 2023, 2:18 PM – March 8, 2023, 2:30 PM

  Publication: [1] Y.-T. Zhang et al., https://doi.org/10.1021/acs.nanolett.2c02542 (2022).
  [2] Y.-T. Zhang et al., Appl. Phys. Lett. 120, 222201 (2022).

  Presenters

  • Yu-Yang Zhang

    • University of Chinese Academy of Sciences

  Authors

  • Yu-Yang Zhang

    • University of Chinese Academy of Sciences

  • Yu-Tian Zhang

    • University of Chinese Academy of Sciences

  • Yun-Peng Wang

    • Central South University

  • Shixuan Du

    • Institute of Physics
    • Institue of Physics, Chinese Academy of Sciences

  • Sokrates T Pantelides

    • Vanderbilt University
    • Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University

  View abstract →