Electronic Structure: Theory and Spectra I

Presentations

• Hybrid functional calculations for defects in TiO$_2$

  ORAL

  March 23, 2011, 8:00 AM – March 23, 2011, 8:12 AM

  Authors

  • Chris G. Van de Walle

    • Materials Department, University of California, Santa Barbara, CA 93106-5050
    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara
    • University of California at Santa Barbara

  • Joel Varley

    • Department of Physics, University of California, Santa Barbara

  • Anderson Janotti

    • Materials Department, University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050

  View abstract →

• Bandgap properties of amorphous TiO2 (aTiO2)

  ORAL

  March 23, 2011, 8:12 AM – March 23, 2011, 8:24 AM

  Authors

  • M. Kylee Underwood

    • West Virginia University

  • Binay Prasai

    • Ohio University

  • Bin Cai

    • Ohio University

  • David Drabold

    • Department of Physics and Astronomy, Ohio University, Athens, Ohio 45701
    • Ohio University

  • James P. Lewis

    • West Virginia University
    • Physics Department, West Virginia University, Morgantown, WV 26506-6315

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• Evidences for Ti-N anchoring in organic dyes on TiO2 and its influence on photovoltaic performance

  ORAL

  March 23, 2011, 8:24 AM – March 23, 2011, 8:36 AM

  Authors

  • Yang Jiao

    • Inst. Physics, Chinese Academy of Sciences

  • Sheng Meng

    • Inst. Physics, Chinese Academy of Sciences

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• First Principles Study on Ta$_{2}$O$_{5}$ Polymorphs

  ORAL

  March 23, 2011, 8:36 AM – March 23, 2011, 8:48 AM

  Authors

  • Yuning Wu

    • Department of Physics, University of Florida, USA

  • Hai-Ping Cheng

    • Department of Physics, University of Florida, USA
    • Dept of Physics and QTP, Univ of Florida
    • Dep of Physics and Quantum Theory Project. Uni. of Florida
    • University of Florida
    • Department of Physics and Quantum Theory Project, University of Florida

  • Lan Li

    • College of Arts and Sciences, Kent State University, USA

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• What is the G$^{0}$W$^{0}$ band gap of ZnO?

  ORAL

  March 23, 2011, 8:48 AM – March 23, 2011, 9:00 AM

  Authors

  • M. Stankovski

  • G. Antonius

  • D. Waroquiers

  • A. Miglio

  • H. Dixit

  • P. Rinke

  • H. Jiang

  • M. Giantomassi

  • X. Gonze

  • M. C\^{o}t\'{e}

  • G.-M. Rignanese

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• Energies of formation and electronic band structure of Zn-IV-N$_{2}$ semiconductors

  ORAL

  March 23, 2011, 9:00 AM – March 23, 2011, 9:12 AM

  Authors

  • Atchara Punya

    • Case Western Reserve University

  • Walter R.L. Lambrecht

    • Case Western Reserve University

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• Structural and Electronic properties of $\beta$-In$_{2}$X$_{3}$ (X = O, S, Se, Te) using \emph{ab initio} calculations

  ORAL

  March 23, 2011, 9:12 AM – March 23, 2011, 9:24 AM

  Authors

  • S.V. Khare

    • University of Toledo

  • S. Marsillac

    • University of Toledo

  • N.S. Mangale

    • University of Toledo

  • V. Gade

    • University of Toledo

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• ABSTRACT WITHDRAWN

  March 23, 2011, 9:24 AM – March 23, 2011, 9:36 AM

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• The surface passivation effects on the optical response of small CdTe quantum dots

  ORAL

  March 23, 2011, 9:36 AM – March 23, 2011, 9:48 AM

  Authors

  • Osman Baris Malcioglu

    • University of Liege

  • Jean-Yves Raty

    • University of Li\`ege
    • University of Liege

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• First-principles study of the electronic structure of NiS and NiO

  ORAL

  March 23, 2011, 9:48 AM – March 23, 2011, 10:00 AM

  Authors

  • Joaquin Noyola

    • University of Texas at Arlington

  • Meng Tao

    • University of Texas at Arlington

  • Qiming Zhang

    • University of Texas at Arlington

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• Tight-binding based alloy scattering calculations in Si$_{1-x}$Ge$_{x}$

  ORAL

  March 23, 2011, 10:00 AM – March 23, 2011, 10:12 AM

  Authors

  • Saumitra Mehrotra

  • Abhijeet Paul

  • Gerhard Klimeck

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• Predicting the Direct to Indirect Transition in III-V Alloys

  ORAL

  March 23, 2011, 10:12 AM – March 23, 2011, 10:24 AM

  Authors

  • Jeremy Nicklas

    • The Ohio State University

  • John Wilkins

    • The Ohio State University

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• Hybrid DFT computes accurate band offsets of semiconductor alloy heterostructures

  ORAL

  March 23, 2011, 10:24 AM – March 23, 2011, 10:36 AM

  Authors

  • Amita Wadehra

    • The Ohio State University

  • Jeremy Nicklas

    • The Ohio State University

  • John Wilkins

    • The Ohio State University

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• Electronic Structure of Random Alloys

  ORAL

  March 23, 2011, 10:36 AM – March 23, 2011, 10:48 AM

  Authors

  • Chad Waxler

    • Department of Physics, Texas State University at San Marcos

  • Byounghak Lee

    • Department of Physics, Texas State University at San Marcos

  • Xavier Cartoix\'{a}

    • Departament d'Enginyeria Electr\'{o}nica, Universitat Aut\'{o}noma de Barcelona

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• Atomic-scale evolution of interfacial electronic band alignment in epitaxial Gd$_{2}$O$_{3}$ on GaAs (100)

  ORAL

  March 23, 2011, 10:48 AM – March 23, 2011, 11:00 AM

  Authors

  • B.C. Huang

    • Department of Physics, National Sun Yat-sen University
    • Department of Physics, National Sun Yat-Sen University, Kaohsiung, 80424, Taiwan

  • Ya-Ping Chiu

    • Department of Physics, National Sun Yat-sen University
    • Department of Physics, National Sun Yat-Sen University, Kaohsiung, 80424, Taiwan
    • Department of Physics, National Sun Yat-sen University, Kaohsiung, 804, Taiwan, ROC

  • Min-Chuan Shih

    • Department of Physics, National Sun Yat-Sen University, Kaohsiung, 80424, Taiwan
    • Department of Physics, National Sun Yat-sen University, Kaohsiung, 804, Taiwan, ROC

  • J.Y. Shen

    • Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu, 30013, Taiwan

  • P. Chang

    • Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu, 30013, Taiwan

  • T.H. Chiang

    • Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu, 30013, Taiwan

  • C.S. Chang

    • Institute of Physics, Academia Sinica, Taipei, 10617, Taiwan

  • M.L. Huang

    • National Taiwan University, and National Tsing Hua University, Taiwan

  • M. Hong

    • Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu, 30013, Taiwan

  • J. Kwo

    • National Taiwan University, and National Tsing Hua University, Taiwan
    • Dept. of Physics, National Tsing Hua Univ., Taiwan; Center for Condensed Matter Sciences, National Taiwan Univ, Taiwan

  View abstract →