Computational Design, Understanding and Discovery of Novel Materials III

FOCUS · F60 · ID: 2155788

Presentations

  • Exploring Magnetic Anisotropy in Heusler Alloys through High-Throughput Interface Engineering

    ORAL · Invited

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    Publication: Sicong Jiang and Kesong Yang*, High-throughput Design of Perpendicular Magnetic Anisotropy at Quaternary Heusler and MgO Interfaces, npj Computational Materials, 9, 123, (2023).
    Sheron Tavares, Kesong Yang, and Marc Meyers, Heusler Alloys: Past, Properties, Search for New Alloys, and Prospects, Progress in Materials Science, 132, 101017, (2023).
    Sicong Jiang, Safdar Nazir, and Kesong Yang*, High-throughput Design of Interfacial Perpendicular Magnetic Anisotropy at Heusler/MgO Heterostructures, ACS Appl. Mater. Interfaces, 14, 9734-9743, (2022).

    Presenters

    • Kesong Yang

      University of California, San Diego

    Authors

    • Kesong Yang

      University of California, San Diego

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  • Magnetically induced Binary Ferrocene with Oxidized Iron

    ORAL

    –

    Publication: J. Am. Chem. Soc. 2023, 145, 32, 18029–18035 (DOI: https://doi.org/10.1021/jacs.3c05754)

    Presenters

    • Saif Ullah

      Wake Forest University

    Authors

    • Saif Ullah

      Wake Forest University

    • Stephanie Jensen

      Wake Forest University

    • Yanyao Liu

      Rutgers University

    • Kui Tan

      University of North Texas

    • Hannah Drake

      Texas A&M University

    • Guoyu Zhang

      Rutgers University

    • Junjie Huang

      Texas A&M University

    • Jiri Klimes

      Charles University

    • Darren Driscoll

      Oak Ridge

    • Raphael P Hermann

      Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge

    • Hong-Cai Zhou

      Texas A&M University

    • Jing Li

      Rutgers University

    • Timo Thonhauser

      Wake Forest University

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  • Exploring the magnetic landscape of easily exfoliable novel 2D materials

    ORAL

    –

    Presenters

    • Fatemeh Haddadi

      Ecole polytechnique federale de lausanne

    Authors

    • Fatemeh Haddadi

      Ecole polytechnique federale de lausanne

    • Louis Ponet

      Ecole Polytechnique Federale de Lausane

    • Davide Campi

      University of Milano-Bicocca, Universita' di Milano-Bicocca

    • Marco Gibertini

      University of Modena & Reggio Emilia

    • Nicola Marzari

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

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  • Novel iron-cobalt phosphides and their magnetic properties

    ORAL

    –

    Publication: Manuscript submitted for peer-review.

    Presenters

    • Timothy Liao

      University of Texas at Austin

    Authors

    • Timothy Liao

      University of Texas at Austin

    • Weiyi Xia

      Ames National Laboratory

    • Masahiro Sakurai

      University of Tokyo

    • Renhai Wang

      Guangdong University of Technology

    • Chao Zhang

      Yantai University

    • Huaijun Sun

      Zhejiang Agriculture and Forestry University

    • Kai-Ming Ho

      Iowa State University

    • Cai-Zhuang Wang

      Ames National Laboratory, Iowa State University

    • James R Chelikowsky

      University of Texas at Austin

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  • Wannier-driven search for novel BCS superconductors

    ORAL

    –

    Presenters

    • Marnik Bercx

      Paul Scherrer Institute

    Authors

    • Marnik Bercx

      Paul Scherrer Institute

    • Samuel Poncé

      UCLouvain, UCLouvain; WEL Research Institute, European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium

    • Junfeng Qiao

      Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL)

    • Yiming Zhang

      UCLouvain

    • Giovanni Pizzi

      Paul Scherrer Institut (PSI), Paul Scherrer Institute

    • Nicola Marzari

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

    View abstract →

  • Designing Novel Hydride Superconductors

    ORAL

    –

    Presenters

    • Christopher Renskers

      Binghamton University - SUNY

    Authors

    • Christopher Renskers

      Binghamton University - SUNY

    • Roxana Margine

      Binghamton University

    • Wojciech Grochala

      University of Warsaw, Center of New Technologies

    • Piotr Szkudlarek

      University of Warsaw, Center of New Technologies

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  • Understanding and predicting high-T<sub>c</sub> superconductivity in metal borocarbides

    ORAL

    –

    Publication: This work will be submitted for publication soon (Nov. 2023).

    Presenters

    • Charlsey Tomassetti

      Binghamton University

    Authors

    • Charlsey Tomassetti

      Binghamton University

    • Gyanu P Kafle

      Binghamton University

    • Edan Marcial

      Binghamton University

    • Igor I Mazin

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

    • Elena R Margine

      Binghamton University

    • Aleksey Kolmogorov

      Binghamton University

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  • Forward and inverse design of ambient and high pressure superconductors using DFT and deep learning

    ORAL

    –

    Publication: Inverse Design of Next-Generation Superconductors Using Data-Driven Deep Generative Models, Daniel Wines, Tian Xie, Kamal Choudhary, J. Phys. Chem. Lett. 2023, 14, 29, 6630–6638

    Data-driven Study of High Pressure Hydride Superconductors using DFT and Deep Learning, Daniel Wines, Kamal Choudhary (in preparation)

    Presenters

    • Daniel Wines

      National Institute of Standards and Technology (NIST)

    Authors

    • Daniel Wines

      National Institute of Standards and Technology (NIST)

    • Kamal Choudhary

      National Institute of Standards and Tech

    View abstract →