Computational Design, Understanding and Discovery of Novel Materials VI

Presentations

• Intercalated moiré systems as a new class of quantum materials and using computation to accelerate phase space searches

  ORAL · Invited

  March 8, 2023, 3:00 PM – March 8, 2023, 3:36 PM

  Presenters

  • Sinead M Griffin

    • Lawrence Berkeley National Laboratory
    • Materials Science Division and Molecular Foundry, Berkeley Lab
    • Lawrence Berkeley National Lab
    • Materials Sciences Division and Molecular Foundry, LBNL

  Authors

  • Sinead M Griffin

    • Lawrence Berkeley National Laboratory
    • Materials Science Division and Molecular Foundry, Berkeley Lab
    • Lawrence Berkeley National Lab
    • Materials Sciences Division and Molecular Foundry, LBNL

  View abstract →

• A computational framework accompanied by machine learning techniques for designing two-dimensional/organic hybrid quantum materials

  ORAL

  March 8, 2023, 3:36 PM – March 8, 2023, 3:48 PM

  Presenters

  • Srihari M Kastuar

    • Lehigh University

  Authors

  • Srihari M Kastuar

    • Lehigh University

  • Christopher Rzepa

    • Lehigh University

  • Chinedu E Ekuma

    • Lehigh University

  • Srinivas Rangarajan

    • Lehigh University

  View abstract →

• Ab Initio Investigations of Kagome Xenes

  ORAL

  March 8, 2023, 3:48 PM – March 8, 2023, 4:00 PM

  Presenters

  • Chenhaoyue Wang

    • University of California, Los Angeles

  Authors

  • Chenhaoyue Wang

    • University of California, Los Angeles

  • Amartya S Banerjee

    • University of California, Los Angeles

  View abstract →

• Stability of layered Li-Mg-B compounds from first-principles

  ORAL

  March 8, 2023, 4:00 PM – March 8, 2023, 4:12 PM

  Publication: G. P. Kafle, C. R. Tomassetti, I. I. Mazin, A. N. Kolmogorov, and E. R. Margine, Ab Initio Study of Li-Mg-B Superconductors, Physical Review Materials 6, 084801 (2022).

  Presenters

  • Charlsey Tomassetti

    • Binghamton University

  Authors

  • Charlsey Tomassetti

    • Binghamton University

  • Gyanu P Kafle

    • Binghamton University

  • Igor I Mazin

    • George Mason University
    • Department of Physics and Astronomy, George Mason University; Quantum Science and Engineering Center, George Mason University

  • Aleksey Kolmogorov

    • Binghamton University

  • Elena R Margine

    • Binghamton University

  View abstract →

• Triangular ad-atom surface lattices as a platform for correlated Hund's physics

  ORAL

  March 8, 2023, 4:12 PM – March 8, 2023, 4:24 PM

  Presenters

  • Henri Menke

    • Friedrich-Alexander-Universität Erlangen-Nürnberg

  Authors

  • Henri Menke

    • Friedrich-Alexander-Universität Erlangen-Nürnberg

  • Michel Bockstedge

    • Johannes Kepler University Linz

  • Philipp Hansmann

    • Friedrich-Alexander-Universität Erlangen-Nürnberg
    • University of Erlangen-Nürnberg

  View abstract →

• Understanding Disorder-driven Metal-Insulator Transitions in Heteroanionic TiOF

  ORAL

  March 8, 2023, 4:24 PM – March 8, 2023, 4:36 PM

  Publication: None

  Presenters

  • Siddhartha Nathan

    • Northwestern University

  Authors

  • Siddhartha Nathan

    • Northwestern University

  • James M Rondinelli

    • Northwestern University

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• Anharmonic and kinetic effects on the stabilization pressure of high-T_cclathrate hydrides

  ORAL

  March 8, 2023, 4:36 PM – March 8, 2023, 4:48 PM

  Publication: In-silico synthesis of lowest-pressure high-Tc ternary superhydrides
  Lucrezi, R., Di Cataldo, S., von der Linden, W., Boeri, L., and Heil, C.
  npj Comput. Mater. 8, 119 (2022)
  https://doi.org/10.1038/s41524-022-00801-y
  
  LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides
  Simone Di Cataldo, Christoph Heil, Wolfgang von der Linden, and Lilia Boeri
  Phys. Rev. B 104, L020511 (2021)
  https://doi.org/10.1103/PhysRevB.104.L020511

  Presenters

  • Roman Lucrezi

    • Graz University of Technology

  Authors

  • Roman Lucrezi

    • Graz University of Technology

  • Christoph Heil

    • Graz University of Technology

  • Lilia Boeri

    • Univ of Rome La Sapienza

  • Simone di Cataldo

    • Univ of Rome La Sapienza

  View abstract →

• Ab initio analysis of Li-B-C structure stability

  ORAL

  March 8, 2023, 4:48 PM – March 8, 2023, 5:00 PM

  Presenters

  • Saba Kharabadze

    • SUNY Binghamton University
    • Binghamton University

  Authors

  • Saba Kharabadze

    • SUNY Binghamton University
    • Binghamton University

  • Maxwell Meyers

    • Binghamton University

  • Charlsey Tomassetti

    • Binghamton University

  • Elena R Margine

    • Binghamton University

  • Igor I Mazin

    • George Mason University
    • Department of Physics and Astronomy, George Mason University; Quantum Science and Engineering Center, George Mason University

  • Aleksey Kolmogorov

    • Binghamton University

  View abstract →

• Imaginary phonon modes and phonon-mediated superconductivity in Y2C3

  ORAL

  March 8, 2023, 5:00 PM – March 8, 2023, 5:12 PM

  Presenters

  • Niraj Nepal

    • Ames National Laboratory

  Authors

  • Niraj Nepal

    • Ames National Laboratory

  • Paul C Canfield

    • Iowa State University
    • Ames National Laboratory
    • Ames National Laboratory/Iowa State University

  • Lin-Lin Wang

    • Ames National Laboratory
    • Ames Lab

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• New carbon allotropes and their B-doped phases as candidate for Q-carbon materials with magnetic and superconducting properties

  ORAL

  March 8, 2023, 5:12 PM – March 8, 2023, 5:24 PM

  Presenters

  • Reo Kita

    • Tokyo Institute of Technology, Tokyo

  Authors

  • Reo Kita

    • Tokyo Institute of Technology, Tokyo

  • Masayuki Toyoda

    • Tokyo Institute of Technology, Tokyo

  • Susumu Saito

    • Tokyo Institute of Technology, Tokyo

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• First-principles prediction of structural, magnetic properties of Cr-substituted strontium hexaferrite, and its site preference

  ORAL

  March 8, 2023, 5:24 PM – March 8, 2023, 5:36 PM

  Presenters

  • Binod Regmi

    • Mississippi State University

  Authors

  • Binod Regmi

    • Mississippi State University

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• First-principles calculations to investigate stability and electronic properties of ferromagnetic (anti-ferromagnetic) semiconducting Heusler alloys Cr2YSi (Cr2YAl)

  ORAL

  March 8, 2023, 5:36 PM – March 8, 2023, 5:48 PM

  Presenters

  • Ridwan Nahar

    • The University of Alabama

  Authors

  • Ridwan Nahar

    • The University of Alabama

  • Ka Ming Law

    • University of Alabama

  • Sujan Budhathoki

    • University of Alabama

  • Michael Zengel

    • University of Alabama
    • The University of Alabama

  • Thomas Roden

    • University of Alabama
    • The University of Alabama

  • Justin Lewis

    • University of Alabama
    • The University of Alabama

  • Adam Hauser

    • University of Alabama

  View abstract →