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S3: Computational Design of Electronic Materials


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Given the pressing requirements for new high-performance electronic materials to meet important application needs, computational methods are required to understand unusual phenomena and to design new classes of materials. Computationally exploring the properties of novel materials has the potential to mitigate the costs, risks and time involved in the preparation and testing of potentially useful materials, and could yield valuable insights into the fundamental factors underlying materials behavior. Moreover, such computational design efforts form the core of the U. S. White House Materials Genome Initiative. This symposium will bring together materials scientists and engineers from academia, industry, and national laboratories to discuss the current state-of-the-art (and future outlook) within various types of materials modeling and materials informatics efforts, aimed primarily at electronic materials.


Proposed Session Topics

  • Inorganic, organic and organic-inorganic hybrid electronic and functional materials
  • Low-dimensional systems (quantum dots, nanowires, 2D crystals, and related systems)
  • Novel phenomena at interfaces; Interface driven functional materials
  • Defects in electronic materials
  • Theoretical challenges and development to accurate description of defects and interface properties
  • Emerging strategies for searching, designing and discovering new electronic materials
  • High throughput data generation and screening via first principles and other computations
  • Modeling at different (and across) scales (first principles, force fields, phase field, etc.)

Session Organizers

  • Mina Yoon, Oak Ridge National Laboratory, USA
  • Ghanshyam Pilania, Los Alamos National Laboratory, USA
  • Wolfgang Windl, The Ohio State University, USA
  • R. Ramprasad, University of Connecticut, USA

Confirmed Invited Speakers

  • Turab Lookman, Los Alamos National Laboratory
  • Emily A. Carter, Princeton University
  • Vidvuds Ozolins, University of California, Los Angeles
  • Nicole Benedek, University of Texas at Austin
  • Jerry Bernholc, North Carolina State University
  • Volker Blum, Duke University
  • Krishna Rajan, Iowa State University
  • Changwon Park, Oak Ridge National Laboratory
  • Alex Demkov, University of Texas at Austin
  • Claudia Draxl, Humboldt University, Germany
  • Manos Kioupakis, University of Michigan
  • Boris Yakobson, Rice University
  • Feng Liu, University of Utah

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