Computational Design, Understanding, and Discovery of Novel Materials IV

Presentations

• First-principles materials design for spin dynamics and transport

  ORAL · Invited

  March 19, 2026, 3:30 PM – March 19, 2026, 4:06 PM

  Presenters

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  Authors

  • Mayada Fadel

    • Rensselaer Polytechnic Institute

  • Joshua S Quinton

    • Rensselaer Polytechnic Institute

  • Mani Chandra

    • Rensselaer Polytechnic Institute

  • Mayank Gupta

    • University of Wisconsin - Madison

  • Yuan Ping

    • University of Wisconsin Madison
    • University of Wisconsin - Madison
    • University of Wisconsin-Madison

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  View abstract →

• Chemically-informed design principles for controlling spin and charge multipolar order

  ORAL

  March 19, 2026, 4:06 PM – March 19, 2026, 4:18 PM

  Presenters

  • Ella Banyas

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  Authors

  • Ella Banyas

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Omar A Ashour

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC-Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoSciences Institute at Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Laboratory

  • Sinéad M Griffin

    • Lawrence Berkeley National Laboratory

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• Statistical deep learning prediction of defect densities in ferromagnetic materials

  ORAL

  March 19, 2026, 4:18 PM – March 19, 2026, 4:30 PM

  Publication:
  

  Presenters

  • Cassandra Eagan

    • University of Colorado, Colorado Springs

  Authors

  • Cassandra Eagan

    • University of Colorado, Colorado Springs

  • Matthew Copus

    • University of Colorado, Colorado Springs

  • Ezio Iacocca

    • University of Colorado, Colorado Springs

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• A General Data-Driven Framework for Materials Discovery: Application to Thermodynamically Favored Magnetic Intermetallics

  ORAL

  March 19, 2026, 4:30 PM – March 19, 2026, 4:42 PM

  Presenters

  • Yong Wei

    • University of North Georgia

  Authors

  • Yong Wei

    • University of North Georgia

  • Xiuping Tao

    • University of North Georgia

  • Zihan Chen

    • Chongqing University of Technology

  • Hanning Chen

    • University of Texas at Austin

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• He-doping For Materials Design: Controlling Emergent Magnetism in PdCoO₂

  ORAL

  March 19, 2026, 4:42 PM – March 19, 2026, 4:54 PM

  Presenters

  • Bipasa Samanta

    • Indiana University Bloomington

  Authors

  • Bipasa Samanta

    • Indiana University Bloomington

  • Simon Kim

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Matthew Brahlek

    • Oak Ridge National Laboratory

  • Alexandru Bogdan Georgescu

    • Indiana University Bloomington

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• New SubmissionDensity-Functional Calculations on the Spin Dependence of Aminoferrocene on Graphene

  ORAL

  March 19, 2026, 4:54 PM – March 19, 2026, 5:06 PM

  Presenters

  • Pardeep Kaur

    • The University of Texas at El Paso

  Authors

  • Pardeep Kaur

    • The University of Texas at El Paso

  • Stephen S Micklo

    • The University of Texas at El Paso

  • Kushantha P Withanage

    • The University of Texas at El Paso

  • Eunja Kim

    • University of Texas at El Paso

  • Felicia S Manciu

    • Department of Physics, University of Texas at El Paso, El Paso, TX 79968, USA

  • Ahmed A A El-Gendy

    • The University of Texas at El Paso
    • university of Texas at El paso

  • Mark R Pederson

    • University of Texas at El Paso

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• Symmetry-informed high-throughput search for domain walls in 2D materials

  ORAL

  March 19, 2026, 5:06 PM – March 19, 2026, 5:18 PM

  Presenters

  • Bernard Allan Field

    • Lawrence Berkeley National Laboratory

  Authors

  • Bernard Allan Field

    • Lawrence Berkeley National Laboratory

  • Sinéad M Griffin

    • Lawrence Berkeley National Laboratory

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 19, 2026, 5:18 PM – March 19, 2026, 5:30 PM

  View abstract →

• Polarization- and Frequency-Resolved Photocurrents as a Symmetry Probe in Quantum Materials

  ORAL

  March 19, 2026, 5:30 PM – March 19, 2026, 5:42 PM

  Presenters

  • Bumseop Kim

    • University of Pennsylvania

  Authors

  • Bumseop Kim

    • University of Pennsylvania

  • Aaron M Burger

    • Drexel University

  • Sayed Ali Akbar Ghorashi

    • University of Pennsylvania

  • Zhenbang Dai

    • University of Texas at Austin

  • Vladimir M Fridkin

    • Shubnikov Institute of Crystallography

  • Jonathan E Spanier

    • Drexel University

  • Andrew M Rappe

    • University of Pennsylvania

  View abstract →

• Discovery, Stability, and Electronic Properties of Correlated Electron Molecular Orbital Materials

  ORAL

  March 19, 2026, 5:42 PM – March 19, 2026, 5:54 PM

  Publication: (1) V. Kumari, J. Bauer, AB Georgescu, 'Molecular orbital symmetry-driven trimer formation in Kagome correlated electron materials', J. Mater. Chem. C, 2025, Advance Article, DOI:10.1039/D5TC01981H

  Presenters

  • Alexandru Bogdan Georgescu

    • Indiana University Bloomington

  Authors

  • Alexandru Bogdan Georgescu

    • Indiana University Bloomington

  • Madison O Genslinger

    • Indiana University Bloomington

  • Md. Rajbanul Akhond

    • Indiana University Bloomington

  • Varsha Kumari

    • Indiana University, Bloomington

  View abstract →