Electronic Structure III

Presentations

• Oxides -- a challenge for (theoretical) spectroscopy

  ORAL

  March 23, 2011, 11:15 AM – March 23, 2011, 11:27 AM

  Authors

  • P. Rinke

    • Fritz-Haber-Institut der MPG, 14195 Berlin

  • H. Jiang

    • Fritz-Haber-Institut der MPG, 14195 Berlin

  • M. Scheffler

    • Fritz-Haber-Institut der MPG, 14195 Berlin

  • A. Greuling

    • Universitaet Osnabrueck, 49069 Osnabrueck

  • M. Rohlfing

    • Universitaet Osnabrueck, 49069 Osnabrueck

  • A. Janotti

    • University of California at Santa Barbara, CA 93106

  • E. Kioupakis

    • University of California at Santa Barbara, CA 93106

  • C. G. Van de Walle

    • University of California at Santa Barbara, CA 93106

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• Calculated Electronic Properties of Rutile TiO$_{2}$ and Cubic SrTiO$_{3 }$

  ORAL

  March 23, 2011, 11:27 AM – March 23, 2011, 11:39 AM

  Authors

  • Chinedu Ekuma

    • Louisiana State University, Baton Rouge, LA

  • Diola Bagayoko

    • Southern University and A\&M College, Baton Rouge, LA

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• The confinement error corrections for the exchange energy in transition metal oxides

  ORAL

  March 23, 2011, 11:39 AM – March 23, 2011, 11:51 AM

  Authors

  • Feng Hao

    • Sandia National Laboratories

  • Rickard Armiento

    • Massachusetts Institute of Technology
    • MIT
    • Massachusetts Institute Of Technology

  • Ann E. Mattsson

    • Sandia National Laboratories

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• First principles study of electronic and structural properties of CuO

  ORAL

  March 23, 2011, 11:51 AM – March 23, 2011, 12:03 PM

  Authors

  • Burak Himmetoglu

    • University of Minnesota

  • Matteo Cococcioni

    • CEMS University of Minnesota
    • University of Minnesota

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• Transition metal dioxides: a case for the intersite term in Hubbard-model functionals

  ORAL

  March 23, 2011, 12:03 PM – March 23, 2011, 12:15 PM

  Authors

  • Heather Kulik

    • Stanford University

  • Nicola Marzari

    • Oxford University
    • University of Oxford

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• On the origins of the deficiencies of density functional theory exchange-correlation functionals for transition metal oxides

  ORAL

  March 23, 2011, 12:15 PM – March 23, 2011, 12:27 PM

  Authors

  • Ann E. Mattsson

    • Sandia National Laboratories

  • Rickard Armiento

    • Massachusetts Institute of Technology
    • MIT
    • Massachusetts Institute Of Technology

  • Feng Hao

    • Sandia National Laboratories

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• Ab initio calculation of the orbital magnetization by Wannier interpolation

  ORAL

  March 23, 2011, 12:27 PM – March 23, 2011, 12:39 PM

  Authors

  • Graham Lopez

    • Wake Forest University

  • David Vanderbilt

    • Rutgers University

  • Ivo Souza

    • University of California Berkeley

  • Timo Thonhauser

    • Wake Forest University

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• Origin for the disorder-induced quantum criticality in NbFe$_2$

  ORAL

  March 23, 2011, 12:39 PM – March 23, 2011, 12:51 PM

  Authors

  • Aftab Alam

    • Division of Materials Science and Engineering, Ames Laboratory, Ames, Iowa

  • D.D. Johnson

    • Division of Materials Science and Engineering, Ames Laboratory/US DoE, Iowa State University, Ames, IA 50011-3020
    • Ames Laboratory/US DoE, Iowa State University, Ames, IA 50011-3020
    • Division of Materials Science and Engineering, Ames Laboratory, Ames, Iowa
    • Ames Laboratory/US DoE and the Dept. of Materials Science \& Engineering, Iowa State University, Ames, Iowa 50011

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• Electronic structures of superionic conductor Li$_3$N

  ORAL

  March 23, 2011, 12:51 PM – March 23, 2011, 1:03 PM

  Authors

  • Masaru Aoki

    • Shizuoka Sangyo University

  • Yoshiyuki Ode

    • Meiji University

  • Kazuo Tsumuraya

    • Meiji University

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• Why are the copper cations superionic in the $\alpha $-CuI crystal?

  ORAL

  March 23, 2011, 1:03 PM – March 23, 2011, 1:15 PM

  Authors

  • Kazuo Tsumuraya

    • Meiji University

  • Takamitsu Ohtsuka

    • Meiji University

  • Hidekazu Tomono

    • Meiji University

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• First-principles investigation of band offsets and dielectric properties of Silicon-Silicon Nitride interfaces

  ORAL

  March 23, 2011, 1:15 PM – March 23, 2011, 1:27 PM

  Authors

  • T. Anh Pham

    • Department of Chemistry, UC Davis
    • University of California-Davis

  • Tianshu Li

    • Department of Civil and Environmental Engineering, George Washington University
    • Department of Chemistry, UC Davis and Department of Civil and Enviromental Engineering, The George Washington University

  • Francois Gygi

    • Department of Applied Science \& Department of Computer Science, University of California, Davis
    • Department of Applied Science and Department of Computer Science, UC Davis
    • University of California Davis, Davis, CA95616
    • Univeristy of California, Davis

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA
    • Department of Chemistry \& Department of Physics, Unversity of California, Davis
    • Department of Chemistry and Department of Physics, UC Davis
    • UC Davis
    • University of California-Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Univeristy of California, Davis
    • University of California Davis, Davis, CA95616
    • University of California, Davis, USA

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• STEM-EELS calculations including both fine structure and diffraction

  ORAL

  March 23, 2011, 1:27 PM – March 23, 2011, 1:39 PM

  Authors

  • M.P. Prange

    • Vanderbilt U./ORNL
    • Vanderbilt University

  • M.P. Oxley

    • Vanderbilt University

  • S.J. Pennycook

    • ORNL/Vanderbilt U.
    • Oak Ridge National Lab
    • Condensed Matter Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6031, USA

  • Sokrates Pantelides

    • Vanderbilt U./ORNL
    • Vanderbilt University
    • Vanderbilt University, Oak Ridge National Laboratory
    • Vanderbilt University and Oak Ridge National Laboratory

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• Extended Pi-Sigma tilde orbital model for CO adsorption on Pt and Ru

  ORAL

  March 23, 2011, 1:39 PM – March 23, 2011, 1:51 PM

  Authors

  • Thomas Mion

    • University of Texas Pan American

  • Nicholas Dimakis

    • University of Texas Pan American

  • Faisal Alamgir

    • National Institute of Standards and Technology

  • Cherno Jaye

    • Hunter College of CUNY

  • Daniel Fischer

    • National Institute of Standards and Technology

  • Paul McGinn

    • University of Notre Dame

  • James Cooper

    • University of Notre Dame

  • Steve Greenbaum

    • Hunter College of CUNY

  • Eugene Smotkin

    • Northeastern University

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• Chirality and Electronic Structure of the Thiolate-Protected Au$_{38}$ Nanocluster

  ORAL

  March 23, 2011, 1:51 PM – March 23, 2011, 2:03 PM

  Authors

  • Olga Lopez-Acevedo

    • Department of Physics and Chemistry, Nanoscience Center, University of Jyv\"askyl\"a, Finland

  • Hironori Tsunoyama

    • Catalysis Research Center, Hokkaido University, Japan

  • Tatsuya Tsukuda

    • Catalysis Research Center, Hokkaido University, Japan

  • Hannu H\"akkinen

    • Department of Physics and Chemistry, Nanoscience Center, University of Jyv\"askyl\"a, Finland

  • Christine M. Aikens

    • Department of Chemistry, Kansas State University, US

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• Pseudospectral Calculation of Helium Wave Functions, Expectation Values, and Oscillator Strength

  ORAL

  March 23, 2011, 2:03 PM – March 23, 2011, 2:15 PM

  Authors

  • Paul Grabowski

    • Los Alamos National Laboratory

  • David Chernoff

    • Cornell University

  View abstract →