Focus Session: Computational Design of Materials - Engineering of Electronic Structure Materials

Presentations

• Band-edge engineering of Silicon by Surface Functionalization: a Combined Ab-initio and Photoemission Study

  ORAL

  March 1, 2012, 8:00 AM – March 1, 2012, 8:12 AM

  Authors

  • Yan Li

    • Computational Science Center, Brookhaven National Laboratory

  • Leslie O’Leary

    • Department of Chemistry, California Institute of Technology

  • Nathan Lewis

    • Department of Chemistry, California Institute of Technology

  • Giulia Galli

    • Department of Chemistry and Department of Physics, University of California, Davis

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• Genetic engineering of band-egde optical absorption in Si/Ge superlattices

  ORAL

  March 1, 2012, 8:12 AM – March 1, 2012, 8:24 AM

  Authors

  • Mayeul d'Avezac

    • NREL

  • Jun-Wei Luo

    • NREL

  • Thomas Chanier

    • University of Iowa

  • Alex Zunger

    • University of Colorado

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• New mechanism for work-function tuning: ZnO surfaces modified by a strong organic electron acceptor

  ORAL

  March 1, 2012, 8:24 AM – March 1, 2012, 8:36 AM

  Authors

  • Yong Xu

    • Fritz Haber Institute Berlin

  • Oliver T. Hofmann

    • Fritz Haber Institute Berlin

  • Rinke Patrick

    • Fritz Haber Institute Berlin

  • Matthias Scheffler

    • Fritz Haber Institute Berlin

  • Raphael Schlesinger

    • Humboldt University Berlin

  • Norbert Koch

    • Humboldt University Berlin

  • Antje Vollmer

    • Helmholtz-Zentrum Berlin

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• Quantum Monte Carlo Characterization of Excited States and Energy-Level Alignment at Oligomer/Quantum-Dot Interfaces

  ORAL

  March 1, 2012, 8:36 AM – March 1, 2012, 8:48 AM

  Authors

  • Yosuke Kanai

    • The University of North Carolina, Chapel Hill / Lawrence Livermore National Laboratory
    • University of North Carolina

  • Jonathan L. DuBois

    • Lawrence Livermore National Laboratory

  • Donghwa Lee

    • Lawrence Livermore National Laboratory

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• Shape managing the cross-section of a semiconductor nanowire as a method for fine tuning electro-optical properties

  ORAL

  March 1, 2012, 8:48 AM – March 1, 2012, 9:00 AM

  Authors

  • Osman Baris Malcioglu

    • University of Liege

  • Jean-Yves Raty

    • University of Liege
    • Physics Department B5, University of Liege, 4000 Sart-Tilman Belgium

  • Sorin Melinte

    • Universit\'e Catholique de Louvain

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• Dimensional Reduction: A design tool for new semiconductor compounds for radiation detection

  ORAL

  March 1, 2012, 9:00 AM – March 1, 2012, 9:12 AM

  Authors

  • B.W. Wessels

    • Department of Materials Science and Engineering and Materials Research Center, and Department of Electrical Engineering and Computer Science
    • Dept. of Materials Science and Engineering, Northwestern University

  • J.A. Peters

    • Northwestern University
    • Dept. of Materials Science and Engineering, Northwestern University

  • Z. Liu

    • Dept. of Materials Science and Engineering, Northwestern University

  • J. Androulakis

    • Dept. of Chemistry, Northwestern University

  • M.G. Kanatzidis

    • Dept. of Chemistry, Northwestern University

  • H. Jin

    • Dept. of Physics, Northwestern University, Evanston, IL 60208

  • A.J. Freeman

    • Dept. of Physics, Northwestern University, Evanston, IL 60208

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• First principles study of LaGaO$_3$/MgAl$_2$O$_4$ (001) polar interfaces

  ORAL

  March 1, 2012, 9:12 AM – March 1, 2012, 9:24 AM

  Authors

  • Alejandro Rebola

    • Argonne National Laboratory

  • Peter Zapol

    • Argonne National Laboratory

  • Jeffrey Eastman

    • Argonne National Laboratory

  • Serdar Ogut

    • University of Illinois at Chicago

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• Theory-driven design of hole-conducting transparent oxides

  ORAL

  March 1, 2012, 9:24 AM – March 1, 2012, 9:36 AM

  Authors

  • G. Trimarchi

    • Northwestern University, Evanston, IL 60208

  • H. Peng

    • Northwestern University, Evanston, IL 60208

  • Im J.

    • Northwestern University, Evanston, IL 60208

  • A.J. Freeman

    • Northwestern University, Evanston, IL 60208

  • V. Cloet

    • Northwestern University, Evanston, IL 60208

  • A. Raw

    • Northwestern University, Evanston, IL 60208

  • K.R. Poeppelmeier

    • Northwestern University, Evanston, IL 60208

  • K. Biswas

    • NREL, Golden, CO 80401

  • S. Lany

    • NREL, Golden, CO 80401

  • A. Zunger

    • University of Colorado, Boulder, CO 80309

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• Screw Dislocated ZnO and Si Nanostructures Studied with Objective Molecular Dynamics

  ORAL

  March 1, 2012, 9:36 AM – March 1, 2012, 9:48 AM

  Authors

  • Evgeniya Akatyeva

    • University of Minnesota

  • Ilia Nikiforov

    • University of Minnesota

  • Dong-Bo Zhang

    • University of Minnesota

  • Traian Dumitrica

    • University of Minnesota

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• Tunable band gaps in transition metal dichalcogenides

  ORAL

  March 1, 2012, 9:48 AM – March 1, 2012, 10:00 AM

  Authors

  • Ashwin Ramasubramaniam

    • Mechanical \& Industrial Engineering, University of Massachusetts Amherst, Amherst, MA, United States
    • Mechanical \& Industrial Engineering. University of Massachusetts Amherst
    • University of Massachusetts Amherst

  • Doron Naveh

    • Carnegie Mellon University

  • Elias Towe

    • Carnegie Mellon University

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• Growth of Monolayer Boron Sheet on Metal and Metal Boride Surface

  ORAL

  March 1, 2012, 10:00 AM – March 1, 2012, 10:12 AM

  Authors

  • Yuanyue Liu

    • Dept. of Mech. Eng. \& Mat. Sci., Rice U.

  • Qingbo Yan

    • Dept. of Mech. Eng. \& Mat. Sci., Rice U.

  • Hoonkyung Lee

    • Dept. of Mech. Eng. \ Mat. Sci., Rice U.

  • Boris Yakobson

    • Dept. of Mech. Eng. \& Mat. Sci., Rice U.

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• Understanding the properties of hexagonal Semiconduncting Nanomembranes

  ORAL

  March 1, 2012, 10:12 AM – March 1, 2012, 10:24 AM

  Authors

  • Rodrigo Amorim

    • Michigan Tech
    • Michigan Technological University

  • Xiaoliang Zhong

    • Michigan Tech
    • Michigan Technological University

  • Saikat Mukhopadhyay

    • Michigan Technological University
    • Michigan Tech

  • Ravindra Pandey

    • Michigan Tech
    • Michigan Technological University

  • Shashi Karna

    • Army Research Laboratory

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• Single-atom Magnetic Anisotropy on a Surface

  ORAL

  March 1, 2012, 10:24 AM – March 1, 2012, 10:36 AM

  Authors

  • Chiung-Yuan Lin

    • Department of Electronics Engineering, National Chiao Tung University

  • Jing-Neng Yao

    • Department of Electronics Engineering, National Chiao Tung University

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• Computer Simulated Cold Welding of Metal Nanowires

  ORAL

  March 1, 2012, 10:36 AM – March 1, 2012, 10:48 AM

  Authors

  • Edison da Silva

    • Institute of Physics ``Gleb Wataghin'', UNICAMP, 13083-970, Campinas - SP, Brazil

  • Zenner Pereira

    • Institute of Physics ``Gleb Wataghin'', UNICAMP, 13083-970, Campinas - SP, Brazil

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