First-principles Modeling of Excited-state Phenomena in Materials IX: Applications of First Principles Methods to Magnetic and Catalytic Materials

Presentations

• Charge separation and band alignment at photo-electrochemical interfaces

  Invited

  March 6, 2019, 2:30 PM – March 6, 2019, 3:06 PM

  Presenters

  • Ismaila Dabo

    • Pennsylvania State University
    • Materials Science and Engineering Department, Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State University

  Authors

  • Ismaila Dabo

    • Pennsylvania State University
    • Materials Science and Engineering Department, Pennsylvania State University
    • Materials Science and Engineering, Pennsylvania State University

  View abstract →

• Ground and excited states of iron-phthalocyanine: a DFT+DMFT analysis

  ORAL

  March 6, 2019, 3:06 PM – March 6, 2019, 3:18 PM

  Presenters

  • Volodymyr Turkowski

    • Physics, University of Central Florida, Orlando, 32816 FL
    • Dept. of Physics, University of Central Florida
    • Physics, University of Central Florida
    • University of Central Florida

  Authors

  • Volodymyr Turkowski

    • Physics, University of Central Florida, Orlando, 32816 FL
    • Dept. of Physics, University of Central Florida
    • Physics, University of Central Florida
    • University of Central Florida

  • Shree Ram Acharya

    • Physics, University of Central Florida, Orlando, 32816 FL

  • Carlos Garcia-Fernandez

    • Donostia International Physics Center, 20018 San Sebastian, Spain

  • Nicolas Lorente

    • Donostia International Physics Center, 20018 San Sebastian, Spain

  • Talat S. Rahman

    • Physics, University of Central Florida, Orlando, 32816 FL

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• Electron-phonon coupling in photoexcited Bi₂Te₃

  ORAL

  March 6, 2019, 3:18 PM – March 6, 2019, 3:30 PM

  Presenters

  • Jose Querales-Flores

    • Tyndall National Institute
    • Materials Theory, Tyndall National Institute

  Authors

  • Jose Querales-Flores

    • Tyndall National Institute
    • Materials Theory, Tyndall National Institute

  • Ivana Savic

    • Tyndall National Institute
    • Tyndall National Institute, Cork, Ireland
    • Materials Theory, Tyndall National Institute

  • Éamonn Murray

    • Imperial College London, UK
    • Department of Physics and Department of Materials, Imperial College London
    • Department of Materials and Department of Physics, Imperial College London

  • Stephen B Fahy

    • University College Cork
    • University College Cork, Ireland
    • Department of Physics, University College Cork
    • Department of Physics, University College Cork, Cork, Ireland
    • Materials Theory, Tyndall National Institute

  • Jonathan Sobota

    • Stanford University
    • Department of Applied Physics, Stanford University
    • SLAC National Accelerator Laboratory

  • Samuel W Teitelbaum

    • Department of Chemistry, Massachusetts Institute of Technology
    • SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences

  • Takahiro Sato

    • Stanford PULSE Institute, SLAC National Accelerator Laboratory

  • Matthieu Chollet

    • Stanford PULSE Institute, SLAC National Accelerator Laboratory

  • James M Glownia

    • SLAC National Accelerator Laboratory

  • Mariano Trigo

    • SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences

  • Trevor P Bailey

    • Department of Physics, University of Michigan

  • Ctirad Uher

    • Department of Physics, University of Michigan

  • Patrick S Kirchmann

    • SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences
    • SLAC National Accelerator Laboratory

  • Zhi-Xun Shen

    • Stanford University
    • SLAC National Accelerator Laboratory

  • Costel R. Rotundu

    • Department of Applied Physics, Stanford University
    • Stanford University

  • Thomas Henighan

    • Stanford University

  • David A Reis

    • Stanford University

  View abstract →

• Calculation of excitation energies using locally-projected real-space geminal screened electron-hole interaction kernel

  ORAL

  March 6, 2019, 3:30 PM – March 6, 2019, 3:42 PM

  Presenters

  • Arindam Chakraborty

    • Syracuse University

  Authors

  • Peter McLaughlin

    • Syracuse University

  • Arindam Chakraborty

    • Syracuse University

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• Structural parameters governing excited-state properties of self-assembling π-conjugated peptides: a classical and quantum study

  ORAL

  March 6, 2019, 3:42 PM – March 6, 2019, 3:54 PM

  Presenters

  • Bryce Thurston

    • Center for Integrated Nanotechnologies, Sandia National Laboratories

  Authors

  • Bryce Thurston

    • Center for Integrated Nanotechnologies, Sandia National Laboratories

  • Ethan Shapera

    • Physics, University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

  • Andrew L Ferguson

    • Institute for Molecular Engineering, University of Chicago
    • The Institute for Molecular Engineering, University of Chicago

  View abstract →

• Understanding battery and catalytic reactions via core-level spectroscopies

  Invited

  March 6, 2019, 3:54 PM – March 6, 2019, 4:30 PM

  Presenters

  • Maria Chan

    • Argonne National Lab
    • Argonne National Laboratory
    • Center for Nanoscale Materials, Argonne National Laboratory

  Authors

  • Liang Li

    • Argonne National Laboratory
    • Argonne National Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

  • John Vinson

    • National Institute of Standards and Technology

  • Eric Shirley

    • National Institute of Standards and Technology

  • Maria Chan

    • Argonne National Lab
    • Argonne National Laboratory
    • Center for Nanoscale Materials, Argonne National Laboratory

  View abstract →

• Quantum Nonlinear Ferroic Optical Hall Effect

  ORAL

  March 6, 2019, 4:30 PM – March 6, 2019, 4:42 PM

  Presenters

  • Hua Wang

    • Department of Materials Science and Engineering, Texas A&M University
    • Texas A&M University

  Authors

  • Hua Wang

    • Department of Materials Science and Engineering, Texas A&M University
    • Texas A&M University

  • Xiaofeng Qian

    • Department of Materials Science and Engineering, Texas A&M University
    • Texas A&M University

  View abstract →

• Polar magneto-optical Kerr effect from antiferromagnetic M₂As (M=Cr, Mn, and Fe) under external magnetic field

  ORAL

  March 6, 2019, 4:42 PM – March 6, 2019, 4:54 PM

  Presenters

  • Kisung Kang

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign

  Authors

  • Kisung Kang

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign

  • Krithik Puthalath

    • University of Illinois at Urbana-Champaign
    • Physics, University of Illinois at Urbana-Champaign

  • David G Cahill

    • Department of Materials Science and Engineering and Materials Research Laboratory, University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

  View abstract →

• Study of LaScO₃ by electronic structure quantum Monte Carlo methods

  ORAL

  March 6, 2019, 4:54 PM – March 6, 2019, 5:06 PM

  Presenters

  • Cody Melton

    • North Carolina State University
    • Department of Physics, North Carolina State University

  Authors

  • Cody Melton

    • North Carolina State University
    • Department of Physics, North Carolina State University

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics, North Carolina State University

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• Photoactive metal-organic frameworks for gas separation

  ORAL

  March 6, 2019, 5:06 PM – March 6, 2019, 5:18 PM

  Presenters

  • Roberta Poloni

    • Univ. Grenoble Alpes, CNRS, Grenoble

  Authors

  • Roberta Poloni

    • Univ. Grenoble Alpes, CNRS, Grenoble

  • Claudio Attaccalite

    • CINAM, CNRS, Marseille

  • Jing Li

    • Institut Neel, CNRS, Grenoble

  • Aseem Rajan Kshiragar

    • Univ. Grenoble Alpes, CNRS, Grenoble

  View abstract →

• Electronic and Magnetic Propoerties of KTa_1−xMn_xO₃ ; (x = 0, 0.50, 0.67)

  ORAL

  March 6, 2019, 5:18 PM – March 6, 2019, 5:30 PM

  Presenters

  • Gopi Chandra Kaphle

    • Central Department of Physics, Tribhuvan University

  Authors

  • Gopi Chandra Kaphle

    • Central Department of Physics, Tribhuvan University

  • Nirmala Adhikari

    • Central Department of Physics, Tribhuvan University

  View abstract →