APS Logo

First-Principles Modeling of Excited-State Phenomena in Materials II: Complex Materials and Defects

FOCUS · C20 · ID: 381287

Presentations

  • Study of optical properties of CuI from first principles

    ORAL

    –

    Presenters

    • Brian Robinson

      University of Illinois at Urbana-Champaign

    Authors

    • Brian Robinson

      University of Illinois at Urbana-Champaign

    • Andre Schleife

      Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

    View abstract →

  • First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism

    ORAL

    –

    Presenters

    • Andrew Canning

      Lawrence Berkeley National Laboratory

    Authors

    • Andrew Canning

      Lawrence Berkeley National Laboratory

    • Mauro Del Ben

      Computational Research Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Shivani Srivastava

      University of California, Berkeley

    • Jaroslaw Glodo

      Radiation Monitoring Devices, Inc.

    View abstract →

  • Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN

    ORAL

    –

    Presenters

    • Francesco Libbi

      Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL

    Authors

    • Francesco Libbi

      Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL

    • Pedro Melo

      University of Liege, Université de Liège, Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University

    • Zeila Zanolli

      Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University

    • Matthieu Verstraete

      University of Liege, Université de Liège, nanomat/Q-mat/CESAM, Université de Liège

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

    View abstract →

  • Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation

    ORAL

    –

    Presenters

    • Tatiane Pereira Dos Santos

      University of Illinois at Urbana-Champaign

    Authors

    • Tatiane Pereira Dos Santos

      University of Illinois at Urbana-Champaign

    • Andre Schleife

      Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

    View abstract →

  • Electronic structure of (organic)-inorganic metal halide perovskites: the dilemma of choosing the right functional

    ORAL

    –

    Presenters

    • Cecilia Vona

      Humboldt University of Berlin

    Authors

    • Cecilia Vona

      Humboldt University of Berlin

    • Dmitrii Nabok

      Humboldt University of Berlin

    • Claudia Draxl

      Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany, Humboldt Universität zu Berlin, 12489 Berlin, DE, Humboldt University of Berlin, Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany, Physics Department and IRIS Adlershof, Humboldt University of Berlin

    View abstract →

  • Radiation-induced effects in solar cells for future space missions: a combined Monte Carlo and ab-initio study of proton impact, electronic stopping and threshold displacement energy

    ORAL

    –

    Presenters

    • Fabiana Da Pieve

      Royal Belgian Institute for Space Aeronomy, Brussels, Belgium, Royal Belgian Institute for Space Aeronomy

    Authors

    • Fabiana Da Pieve

      Royal Belgian Institute for Space Aeronomy, Brussels, Belgium, Royal Belgian Institute for Space Aeronomy

    • Natalia E. Koval

      CIC Nanogune BRTA and DIPC, San Sebastian, Spain, CIC Nanogune

    • Daniel Muñoz-Santiburcio

      CIC Nanogune BRTA and DIPC, San Sebastian, Spain, CIC Nanogune

    • Jos Teunissen

      Royal Belgian Institute for Space Aeronomy, Brussels, Belgium, Royal Belgian Institute for Space Aeronomy

    • Emilio Artacho

      Univ of Cambridge, Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, United Kingdom, CIC Nanogune

    View abstract →

  • Engineering Optical Excitations of 2D materials with Defects and Molecules

    ORAL

    –

    Presenters

    • Dan Wang

      Mechanical Engineering and Materials Science, Yale University

    Authors

    • Dan Wang

      Mechanical Engineering and Materials Science, Yale University

    • Diana Qiu

      Yale University, Department of Mechanical Engineering and Materials Science, Yale University, Mechanical Engineering and Materials Science, Yale University, School of Engineering and Applied Physics, Yale University

    View abstract →