Focus Session: Computational Discovery and Design of New Materials III

Presentations

• Mechanical and electronic properties of pristine and Ni-doped Si, Ge, and Sn sheets

  ORAL

  March 5, 2014, 8:00 AM – March 5, 2014, 8:12 AM

  Authors

  • Aaditya Manjanath

    • Indian Institute of Science, Bangalore 560012 INDIA

  • Vijay Kumar

    • Dr. Vijay Kumar Foundation 969, Sector 4, Gurgaon 122 001, Haryana, India
    • Dr. Vijay Kumar Foundation, 1969, Sector 4, Gurgaon 122001, India; Center for Informatics, School of Natural Sciences, Shiv Nadar University, UP India

  • Abhishek Singh

    • Indian Institute of Science, Bangalore 560012 INDIA
    • Materials Research Center, Indian Institute of Science, Bangalore, India
    • Indian Institute of Science

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• Single-layer honeycomb like structure of silica

  ORAL

  March 5, 2014, 8:12 AM – March 5, 2014, 8:24 AM

  Authors

  • V. Ongun Ozcelik

    • Bilkent Univ

  • V. Ongun Ozcelik

    • Bilkent Univ

  • Salim Ciraci

    • Bilkent Univ

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• First-principles prediction of the structural, electronic and vibrational properties for t-silicene

  ORAL

  March 5, 2014, 8:24 AM – March 5, 2014, 8:36 AM

  Authors

  • Eduardo Cifuentes-Quintal

    • Department of Applied Physics, Cinvestav-Merida, Mexico

  • Romeo de Coss

    • Department of Applied Physics, Cinvestav-Merida, Mexico

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• Computational discovery of new structures using the minima hopping method

  COFFEE_KLATCH · Invited

  March 5, 2014, 8:36 AM – March 5, 2014, 9:12 AM

  Authors

  • Stefan Goedecker

    • University Basel

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• Novel Be-intercalated Hexagonal Boron Layers Structure of BeB2

  ORAL

  March 5, 2014, 9:12 AM – March 5, 2014, 9:24 AM

  Authors

  • Kai-Ming Ho

    • Ames Lab
    • Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
    • Ames Laboratory, DOE \& Iowa State University
    • Iowa State University
    • Ames Laboratory
    • Ames Laboratory - U.S. Department of Energy, Iowa State University

  • Manh Cuong Nguyen

    • Ames Lab
    • Iowa State University

  • Xin Zhao

    • Iowa State University

  • Cai-Zhuang Wang

    • Ames Lab
    • Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
    • Ames Laboratory, DOE \& Iowa State University
    • Iowa State University
    • Ames laboratory--US DOE and Iowa State University
    • Ames Laboratory
    • Ames Laboratory - U.S. Department of Energy, Iowa State University
    • Ames Lab, US DOE

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• Prediction of a reconstructed $\alpha$-boron (111) surface by the minima hopping method

  ORAL

  March 5, 2014, 9:24 AM – March 5, 2014, 9:36 AM

  Authors

  • Max Amsler

    • University of Basel
    • Physics Department, Basel University

  • Stefan Goedecker

    • University of Basel
    • Physics Department, Basel University

  • Silvana Botti

    • Universit\'e Lyon 1-CNRS

  • Miguel A.L. Marques

    • Universit\'e Lyon 1-CNRS

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• The ferromagnetic properties of MnX2 Monolayers

  ORAL

  March 5, 2014, 9:36 AM – March 5, 2014, 9:48 AM

  Authors

  • Qiang Sun

    • Peking University

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• Aligning the band edges of Si surfaces with water redox potentials: a first-principles study

  ORAL

  March 5, 2014, 9:48 AM – March 5, 2014, 10:00 AM

  Authors

  • Eric Schwegler

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory and Department of Chemistry UC Davis

  • Donghwa Lee

    • Lawrence Livermore National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, The University of Chicago

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• Stability and Electronic Properties of Two-Dimensional Silicene and Germanene on Graphene

  ORAL

  March 5, 2014, 10:00 AM – March 5, 2014, 10:12 AM

  Authors

  • Chih-Piao Chuu

    • Academia Sinica

  • Yongmao Cai

    • Academia Sinica

  • C.-M. Wei

    • Academia Sinica

  • M.-Y. Chou

    • Academia Sinica

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• Prediction of novel single-layer materials for device applications

  ORAL

  March 5, 2014, 10:12 AM – March 5, 2014, 10:24 AM

  Authors

  • Benjamin C. Revard

    • Cornell University

  • William W. Tipton

    • Cornell University

  • Richard G. Hennig

    • Department of Materials Science and Engineering, Cornell University
    • Cornell University
    • Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA

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• A molecular dynamics study on the structural and electronic properties of two-dimensional icosahedral B12 cluster based structures

  ORAL

  March 5, 2014, 10:24 AM – March 5, 2014, 10:36 AM

  Authors

  • Cherno Baba Kah

    • University of Louisville

  • Ming Yu

    • University of Louisville

  • C.S. Jayanthi

    • University of Louisville

  • S.Y. Wu

    • University of Louisville

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• Temperature Effects on Optical Spectra of Monolayer MoS2

  ORAL

  March 5, 2014, 10:36 AM – March 5, 2014, 10:48 AM

  Authors

  • Li Yang

    • Washington University in St Louis
    • Washington Univ

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• Magnetization and magnetic anisotropy of 3d adatoms on a MoS$_{2}$ monolayer

  ORAL

  March 5, 2014, 10:48 AM – March 5, 2014, 11:00 AM

  Authors

  • Marcio Costa

    • Univ of California - Irvine

  • Jun Hu

    • Univ of California - Irvine
    • University of Calfornia Irvine

  • Ruqian Wu

    • Univ of California - Irvine
    • Department of Physics and Astronomy, University of California, Irvine, CA
    • University of Calfornia Irvine
    • University of California, Irvine

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