Carrier Transport II

Presentations

• Electron charge dynamics and charge separation: A response theory approach

  ORAL

  March 20, 2025, 3:00 PM – March 20, 2025, 3:12 PM

  Publication: Vitaly Gorelov, Lucia Reining, and Lionel Lacombe, Electron charge dynamics and charge separation: A response theory approach. in preparation (2024)

  Presenters

  • Vitaly Gorelov

    • CNRS, Ecole Polytechnique

  Authors

  • Vitaly Gorelov

    • CNRS, Ecole Polytechnique

  • Lucia Reining

    • CNRS

  • Lionel Lacombe

    • Ecole Polytechnique

  View abstract →

• First-Principles Investigation of Thermoelectric Properties in Cu-Ni Alloys

  ORAL

  March 20, 2025, 3:12 PM – March 20, 2025, 3:24 PM

  Publication: [1]. SPR-KKR Package, Version 8.6, https://www.ebert.cup.uni-muenchen.de/sprkkr/
  [2]. MuST package, https://must-project.github.io/Webpage/
  [3] Hubert Ebert, Diemo Koedderitzsch, and Jan Minar, "Calculating condensed matter properties using the KKR-Green's function method - recent developments and applications", Reports on Progress in Physics, vol 74, 096501 (2011).

  Presenters

  • Yuqing Lin

    • Carnegie Mellon University

  Authors

  • Yuqing Lin

    • Carnegie Mellon University

  • Alberto Marmodoro

    • Institute of Physics (FZU), Czech Academy of Sciences

  • Yang Wang

    • Carnegie Mellon University

  • Michael Widom

    • Carnegie Mellon University

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• Monolayer WS₂: Ultra-high mobility semiconductor for 2D transistors

  ORAL

  March 20, 2025, 3:24 PM – March 20, 2025, 3:36 PM

  Publication: V. A. Ha and F. Giustino, "High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor", npj Comput Mater 10, 229 (2024). https://doi.org/10.1038/s41524-024-01417-0

  Presenters

  • Viet-Anh Ha

    • University of Texas at Austin

  Authors

  • Viet-Anh Ha

    • University of Texas at Austin

  • Feliciano Giustino

    • University of Texas at Austin

  View abstract →

• First-principles calculations of charge carrier transport

  ORAL · Invited

  March 20, 2025, 3:36 PM – March 20, 2025, 4:12 PM

  Publication: [1] S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020)
  [2] S. Poncé, F. Macheda, E.R. Margine, N. Marzari, N. Bonini, and F. Giustino, Phys. Rev. Research 3, 043022 (2021)
  [3] S. Poncé, M. Royo, M. Gibertini, N. Marzari, and M. Stengel, Phys. Rev. Lett. 130, 166301 (2023)
  [4] J. Zhou, S. Poncé, and J.C. Charlier, Phys. Rev. B 110, 125304 (2024)
  [5] J.M. Lihm, S. Poncé, and C.H. Park, Phys. Rev. B 110, L121106 (2024)
  [6] J.M. Lihm and S. Poncé, to be submitted (2024)

  Presenters

  • Samuel Poncé

    • UCLouvain

  Authors

  • Samuel Poncé

    • UCLouvain

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• First Principles Electron-Surface scattering: Case Study on Copper Films

  ORAL

  March 20, 2025, 4:12 PM – March 20, 2025, 4:24 PM

  Publication: [1] C. Zhang and Y. Liu, ACS Nano 18, 27433 (2024).

  Presenters

  • Chenmu Zhang

    • Rice University

  Authors

  • Chenmu Zhang

    • Rice University

  • Yuanyue Liu

    • University of Texas at Austin

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• Materials Discovery for Interconnects from First Principles

  ORAL

  March 20, 2025, 4:24 PM – March 20, 2025, 4:36 PM

  Presenters

  • Lily Jade Joyce

    • Rensselaer Polytechnic Institute
    • James Madison University

  Authors

  • Lily Jade Joyce

    • Rensselaer Polytechnic Institute
    • James Madison University

  • Joshua Scott Quinton

    • Rensselaer Polytechnic Institute

  • Michelle M Kelley

    • Rensselaer Polytechnic Institute

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  View abstract →

• Design of high-mobility p-type GaN via the piezomobility tensor

  ORAL

  March 20, 2025, 4:36 PM – March 20, 2025, 4:48 PM

  Presenters

  • Jie-Cheng Chen

    • University of Texas at Austin

  Authors

  • Jie-Cheng Chen

    • University of Texas at Austin

  • Joshua A Leveillee

    • Los Alamos National Laboratory

  • Chris G Van de Walle

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050, U.S.A.

  • Feliciano Giustino

    • University of Texas at Austin

  View abstract →

• Progress towards describing electron hydrodynamics from first principles

  ORAL

  March 20, 2025, 4:48 PM – March 20, 2025, 5:00 PM

  Presenters

  • Ina M Sorensen

    • Caltech

  Authors

  • Ina M Sorensen

    • Caltech

  • Tommaso Chiarotti

    • California Institute of Technology (CALTECH), Pasadena, California, USA
    • Caltech
    • California Institute of Technology

  • Marco Bernardi

    • Caltech

  View abstract →

• A Semi-classical Floquet-NEGF Method to Model Opto-electronic Devices

  ORAL

  March 20, 2025, 5:00 PM – March 20, 2025, 5:12 PM

  Publication: De Sutter, N., Vanderstraeten, E. & Vande Ginste, D. A semi-classical Floquet-NEGF approach to model photon-assisted tunneling in quantum well devices. J Comput Electron (2024). https://doi.org/10.1007/s10825-024-02203-3

  Presenters

  • Nathan De Sutter

    • Ghent University

  Authors

  • Nathan De Sutter

    • Ghent University

  • Emile Vanderstraeten

    • Ghent University

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• Exascale transport simulations for the understanding of the switching mechanism in atomically thin memristors

  ORAL

  March 20, 2025, 5:12 PM – March 20, 2025, 5:24 PM

  Presenters

  • Wenchang Lu

    • North Carolina State University

  Authors

  • Wenchang Lu

    • North Carolina State University

  • Liangbo Liang

    • Oak Ridge National Laboratory

  • Jerry Bernholc

    • North Carolina State University

  • Panchapakesan Ganesh

    • Oak Ridge National Laboratory

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• Chiral Perovskites and Disorder-Induced Spin Selectivity in Spin-Orbit Coupled Systems: A NEGF-DFT Approach

  ORAL

  March 20, 2025, 5:24 PM – March 20, 2025, 5:36 PM

  Presenters

  • Andres Martinez Garcia

    • Univeristy de Alicante

  Authors

  • Andres Martinez Garcia

    • Univeristy de Alicante

  • Juan José Palacios

    • Univ Autonoma de Madrid

  • Carlos Sabater

    • Univeristy de Alicante
    • University of Alicante

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• Phonon-limited electronic transport coefficients using the projector-augmented-wave method

  ORAL

  March 20, 2025, 5:36 PM – March 20, 2025, 5:48 PM

  Presenters

  • Henrique P Miranda

    • VASP Software GmbH

  Authors

  • Henrique P Miranda

    • VASP Software GmbH

  • Manuel Engel

    • VASP Software GmbH

  • Laurent Chaput

    • Université de Lorraine
    • Lorraine University

  • Atsushi Togo

    • Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba
    • National Institute for Materials Science, Tsukuba

  • Martin Schlipf

    • VASP Software GmbH

  • Martijn Marsman

    • VASP Software GmbH

  • Georg Kresse

    • University of Vienna

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• High-throughput search of topological materials for interconnects using first-principles transport calculations and machine-learning

  ORAL

  March 20, 2025, 5:48 PM – March 20, 2025, 6:00 PM

  Presenters

  • Michelle M Kelley

    • Rensselaer Polytechnic Institute

  Authors

  • Michelle M Kelley

    • Rensselaer Polytechnic Institute

  • Kai Wagoner-Oshima

    • Rensselaer Polytechnic Institute

  • Lily Jade Joyce

    • Rensselaer Polytechnic Institute
    • James Madison University

  • Dmitry Zubarev

    • IBM Almaden Research Center

  • Timothy Philip

    • IBM Research, Albany

  • Ching-Tzu Chen

    • IBM Thomas J. Watson Research Center

  • Trevor David Rhone

    • Rensselaer Polytechnic Institute

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  View abstract →