Focus Session: Computational Design of New Materials -- Structure/Property Relationships

Presentations

• Ab initio construction of structure-property relationships in crystals

  COFFEE_KLATCH · Invited

  March 15, 2010, 2:30 PM – March 15, 2010, 3:06 PM

  Authors

  • Axel van de Walle

    • California Institute of Technology

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• Defect-Induced Magnetism in BaZnF4

  ORAL

  March 15, 2010, 3:06 PM – March 15, 2010, 3:18 PM

  Authors

  • Qinfang Zhang

    • Computational Condensed Matter Physics Laboratory, RIKEN, Wako, Saitama 351-0198, Japan

  • Seiji Yunoki

    • Computational Condensed Matter Physics Laboratory, RIKEN, Wako, Saitama 351-0198, Japan

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• ABSTRACT WITHDRAWN

  March 15, 2010, 3:18 PM – March 15, 2010, 3:30 PM

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• ABSTRACT WITHDRAWN

  March 15, 2010, 3:30 PM – March 15, 2010, 3:42 PM

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• Design of half-metallic antiferromagnets: transition metal chalcogenides and pnictides

  ORAL

  March 15, 2010, 3:42 PM – March 15, 2010, 3:54 PM

  Authors

  • Hisazumi Akai

    • Department of Physics, Osaka University

  • Masako Ogura

    • Department of Physics, Osaka University

  • Nguyen Hoang Long

    • ISSP, University of Tokyo

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• Transition metal based borohydrides for hydrogen storage

  ORAL

  March 15, 2010, 3:54 PM – March 15, 2010, 4:06 PM

  Authors

  • Chakram Jayanthi

    • University of Louisville

  • Jianjun Liu

    • National Renewable Energy Lab

  • Suhuai Wei

    • National Renewable Energy Lab

  • Yufeng Zhao

    • National Renewable Energy Lab

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• A new family of chiral boron fullerenes and related planar boron sheet

  ORAL

  March 15, 2010, 4:06 PM – March 15, 2010, 4:18 PM

  Authors

  • Rajendra Zope

    • University of Texas at El Paso

  • Tunna Baruah

    • University of Texas at El Paso

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• A study of doped semiconducting nanowires using linear-scaling density-functional theory

  ORAL

  March 15, 2010, 4:18 PM – March 15, 2010, 4:30 PM

  Authors

  • Fabiano Corsetti

    • Thomas Young Centre, Imperial College London

  • A.A. Mostofi

    • Department of Physics and Materials, Imperial College London
    • The Thomas Young Centre, Imperial College, London
    • Imperial College London
    • The Thomas Young Centre, Imperial College London
    • Thomas Young Centre, Imperial College London

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• The Atomic and Electronic Structures of GaN:ZnO Alloys

  ORAL

  March 15, 2010, 4:30 PM – March 15, 2010, 4:42 PM

  Authors

  • Shuzhi Wang

    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory

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• Small to medium atomic size mismatch leads to phase-separation yet very large mismatch can lead to spontaneous ordering.

  ORAL

  March 15, 2010, 4:42 PM – March 15, 2010, 4:54 PM

  Authors

  • Mayeul d'Avezac

    • NREL

  • Xiuwen Zhang

    • NREL

  • Giancarlo Trimarchi

    • Northwestern University

  • Alex Zunger

    • NREL

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• Electronic Structure of Arenene-Transition Metal-Graphene Complexes

  ORAL

  March 15, 2010, 4:54 PM – March 15, 2010, 5:06 PM

  Authors

  • D.E. Barlow

  • T.L. Reinecke

    • NRL, Washington, DC

  • S.C. Badescu

    • NRL, Washington, DC

  • V.M. Bermudez

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• Inter-surface interactions in a 3-dimensional topological insulator : Bi$_2$Se$_3$ thin film

  ORAL

  March 15, 2010, 5:06 PM – March 15, 2010, 5:18 PM

  Authors

  • Hosub Jin

    • Northwestern University

  • Jung-Hwan Song

    • Northwestern University

  • A.J. Freeman

    • Northwestern University
    • Northwestern U.

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• Prediction of a new crystalline lithium phosphorus oxynitride -- Li$_2$PO$_2$N

  ORAL

  March 15, 2010, 5:18 PM – March 15, 2010, 5:30 PM

  Authors

  • N. A. W. Holzwarth

    • Wake Forest University

  • Yaojun A. Du

    • Wake Forest University

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• Highly Efficient (Cs$_{8}$V) Superatom based Spin-polarizer

  ORAL

  March 15, 2010, 5:30 PM – March 15, 2010, 5:42 PM

  Authors

  • Shashi Karna

    • US Army Research Laboratory, APG, MD

  • Haiying He

    • Michigan Tech, Houghton, MI

  • Ravindra Pandey

    • Michigan Tech, Houghton, MI

  • Jose Reveles

    • Dept of Physics, Virginia Commonwealth University
    • Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA
    • Virginia Commonwealth University, Richmond, VA

  • Shiv Khanna

    • Dept of Physics, Virginia Commonwealth University
    • Dept. of Physics, Virginia Commonwealth University, Richmond, VA 23284
    • Department of Physics, Virginia Commonwealth University, Richmond, VA 23284, USA
    • Virginia Commonwealth University
    • Virginia Commonwealth University, Richmond, VA

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