Computational Materials Discovery and Design - Defects and Interfaces

Presentations

• Computational design of inorganic-organic hybrid materials energy storage and conversion

  COFFEE_KLATCH · Invited

  March 16, 2016, 2:30 PM – March 16, 2016, 3:06 PM

  Authors

  • Alexie Kolpak

    • Massachusetts Inst of Tech-MIT

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• Theoretical and Experimental Studies of Designed Molecular Interfaces for Improved Thermal Conductivity

  ORAL

  March 16, 2016, 3:06 PM – March 16, 2016, 3:18 PM

  Authors

  • Alex Kerr

    • Homer L. Dodge Dept. of Physics and Astronomy

  • Kieran Mullen

    • Homer L. Dodge Dept. of Physics and Astronomy
    • Homer L. Dodge Department of Physics and Astronomy, Univ. of Oklahoma

  • Daniel Glatzhofer

    • Department of Chemistry and Biochemistry, University of Oklahoma

  • Matthew Houck

    • Department of Chemistry and Biochemistry, University of Oklahoma

  • Paul Huang

    • School of Chemical, Biological & Materials Engineering, University of Oklahoma

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• Modifying the Optoelectronic Properties of Rubrene by Strain

  ORAL

  March 16, 2016, 3:18 PM – March 16, 2016, 3:30 PM

  Authors

  • Sahar Sharifzadeh

    • Department of Electrical and Computer Engineering, Boston University
    • Dept. of Electrical and Computer Engineering and Physics Division of MSE, Boston University
    • Boston University

  • Ashwin Ramasubramaniam

    • Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst
    • Department of Mechanical & Industrial Engineering, University of Massachusetts Amherst
    • Department of Mechanical and Industrial Engineering, University of Massachusetts - Amherst
    • Univ of Mass - Amherst

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• First-principles studies of the electric-field effect on the band structure of trilayer graphenes

  ORAL

  March 16, 2016, 3:30 PM – March 16, 2016, 3:42 PM

  Authors

  • Yun-Peng Wang

    • University of Florida

  • Xiang-Guo Li

    • University of Florida

  • Hai-Ping Cheng

    • Univ of Florida - Gainesville
    • University of Florida

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• Design of transparent conductors and periodic two-dimensional electron gases without doping

  ORAL

  March 16, 2016, 3:42 PM – March 16, 2016, 3:54 PM

  Authors

  • Xiuwen Zhang

    • Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado

  • Lijun Zhang

    • Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado

  • Alex Zunger

    • Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado

  • John Perkins

    • National Renewable Energy Laboratory, Golden, Colorado

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• Role of sp$^3$ Defect in Ordered Nanoporous Carbon

  ORAL

  March 16, 2016, 3:54 PM – March 16, 2016, 4:06 PM

  Authors

  • Enshi Xu

    • Pennsylvania State Univ

  • Angela Lueking

    • Pennsylvania State Univ

  • Vincent Crespi

    • Pennsylvania State Univ

  • Paul Lammert

    • Pennsylvania State Univ

  • Kathleen Maleski

    • Washington College

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• Computational Discovery of a Novel Semiconductor: A Vacancy-Ordered Fe$_{\mathbf{1.5}}$TiSb Heusler Phase

  ORAL

  March 16, 2016, 4:06 PM – March 16, 2016, 4:18 PM

  Authors

  • Vinay Ishwar Hegde

    • Northwestern University

  • Nariman Naghibolashrafi

    • The University of Alabama

  • Sahar Keshavarz

    • The University of Alabama

  • Kamaram Munira

    • The University of Alabama

  • William Butler

    • The University of Alabama

  • Patrick LeClair

    • The University of Alabama

  • Chris Wolverton

    • Northwestern University

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• Doping and defects by design: Ga2O3

  ORAL

  March 16, 2016, 4:18 PM – March 16, 2016, 4:30 PM

  Authors

  • Stephan Lany

    • NREL
    • Natl Renewable Energy Lab

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• Understanding the Impact of Point Defects on the Optoelectronic Properties of Gallium Nitride from First-Principles

  ORAL

  March 16, 2016, 4:30 PM – March 16, 2016, 4:42 PM

  Authors

  • Kirk Lewis

    • Department of Electrical and Computer Engineering, Boston University

  • Masahiko Matsubara

    • Department of Electrical and Computer Engineering, Boston University

  • Enrico Bellotti

    • Department of Electrical and Computer Engineering, Boston University

  • Sahar Sharifzadeh

    • Department of Electrical and Computer Engineering, Boston University

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• Prediction of direct band gap silicon superlattices with dipole-allowed optical transition

  ORAL

  March 16, 2016, 4:42 PM – March 16, 2016, 4:54 PM

  Authors

  • Sunghyun Kim

    • Department of physics, KAIST, Daejeon, Republic of Korea

  • Young Jun Oh

    • Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, TX 75080, USA

  • In-Ho Lee

    • Korea Research Institute of Standards and Science, Daejeon, Korea

  • Jooyoung Lee

    • Center for In Silico Protein Science, School of Computational Science, Korea Institute for Advanced Study, Seoul, Korea

  • Kee Joo Chang

    • Department of Physics, KAIST
    • Department of physics, KAIST, Daejeon, Republic of Korea
    • Korea Adv Inst of Sci & Tech

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• From facets to facets: how does work function vary over a gold nanocluster?

  ORAL

  March 16, 2016, 4:54 PM – March 16, 2016, 5:06 PM

  Authors

  • Lingyuan Gao

    • The University of Texas
    • Univ of Texas, Austin

  • Jaime Souto

    • Univ of Texas, Austin

  • Jim Chelikowsky

    • Univ of Texas, Austin
    • UT Austin
    • The University of Texas at Austin

  • Alexander A. Demkov

    • The University of Texas
    • University of Texas at Austin
    • Univ of Texas, Austin

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• Gap engineering using Hellmann-Feynmann forces: method and applications

  ORAL

  March 16, 2016, 5:06 PM – March 16, 2016, 5:18 PM

  Authors

  • Kiran Prasai

    • Ohio University

  • Parthapratim Biawas

    • The University of Southern Mississippi

  • D. A. Drabold

    • Ohio University

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• Bayesian cluster expansion with lattice parameter dependence for studying surface alloys

  ORAL

  March 16, 2016, 5:18 PM – March 16, 2016, 5:30 PM

  Authors

  • Le Niu

    • Johns Hopkins University, Department of Materials Science & Engineering

  • Tim Mueller

    • Johns Hopkins University, Department of Materials Science & Engineering
    • Johns Hopkins University

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