Focus Session: Materials by Theoretical Design

Presentations

• Theory-guided discovery of new superconducting materials

  COFFEE_KLATCH · Invited

  March 2, 2015, 8:00 AM – March 2, 2015, 8:36 AM

  Authors

  • Aleksey Kolmogorov

    • Binghamton University, SUNY

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• Guided design of copper oxysulfide superconductors

  ORAL

  March 2, 2015, 8:36 AM – March 2, 2015, 8:48 AM

  Authors

  • Chuck-Hou Yee

    • Rutgers University

  • Turan Birol

    • Rutgers, The State University of New Jersey
    • Rutgers University

  • Gabriel Kotliar

    • Rutgers University, Piscataway, NJ
    • Rutgers University
    • Rutgers University, Piscataway, NJ, USA
    • Rutgers Univ

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• Conformational space annealing scheme in the inverse design of functional materials

  ORAL

  March 2, 2015, 8:48 AM – March 2, 2015, 9:00 AM

  Authors

  • Sunghyun Kim

    • Korea Advanced Institute of Science and Technology
    • KAIST

  • In-Ho Lee

    • Korea Research Institute of Standards and Science

  • Jooyoung Lee

    • Center for In Silico Protein Science, School of Computational Science

  • Young Jun Oh

    • KAIST

  • Kee Joo Chang

    • KAIST

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• Computational materials design of negative effective $U$ system in the hole-doped Delafossite of CuAlO$_{2}$, AgAlO$_{2}$ and AuAlO$_{2}$

  ORAL

  March 2, 2015, 9:00 AM – March 2, 2015, 9:12 AM

  Authors

  • Akitaka Nakanishi

    • Osaka University

  • Tetsuya Fukushima

    • Graduate School of Engineering Science, Osaka University
    • Osaka Univ
    • Osaka University

  • Hiroki Uede

    • Osaka University

  • Hiroshi Katayama-Yoshida

    • Osaka Univ
    • Osaka University
    • Graduate School of Engineering Science, Osaka University

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• How to design negative effective $U$ Fermion system in hole doped chalcopyrite CuFeS$_2$?

  ORAL

  March 2, 2015, 9:12 AM – March 2, 2015, 9:24 AM

  Authors

  • Hiroshi Katayama-Yoshida

    • Osaka Univ
    • Osaka University
    • Graduate School of Engineering Science, Osaka University

  • Tetsuya Fukushima

    • Graduate School of Engineering Science, Osaka University

  • Hiroki Uede

    • Graduate School of Engineering Science, Osaka University

  • Yuki Takawashi

    • Graduate School of Engineering Science, Osaka University

  • Akitaka Nakanishi

    • Graduate School of Engineering Science, Osaka University

  • Kazunori Sato

    • Graduate School of Engineering, Osaka University

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• Direct band gap silicon crystals predicted by an inverse design method

  ORAL

  March 2, 2015, 9:24 AM – March 2, 2015, 9:36 AM

  Authors

  • Young Jun Oh

    • Korea Advanced Institute of Science and Technology

  • In-Ho Lee

    • Korea Research Institute of Standards and Science

  • Jooyoung Lee

    • Korea Institute for Advanced Study

  • Sunghyun Kim

    • Korea Advanced Institute of Science and Technology
    • KAIST

  • Kee Joo Chang

    • Deparment of Physics, KAIST
    • Korea Advanced Institute of Science and Technology

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• Design of I$_{2}$-II-IV-VI$_{4}$ Semiconductors through Element-substitution: the Thermodynamic Stability Limit and Chemical Trend

  ORAL

  March 2, 2015, 9:36 AM – March 2, 2015, 9:48 AM

  Authors

  • Shiyou Chen

    • East China Normal University

  • Congcong Wang

    • Fudan Unversity

  • Hongjun Xiang

    • Fudan Univ
    • Fudan University

  • Xin-Gao Gong

    • Fudan Univ
    • Fudan University

  • Aron Walsh

    • University of Bath

  • Su-Huai Wei

    • National Renewable Energy Laboratory

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• Materials predicted to be topological insulators in hypothetical structures assumed by theorists might be trivial insulators in their stable phases

  ORAL

  March 2, 2015, 9:48 AM – March 2, 2015, 10:00 AM

  Authors

  • Giancarlo Trimarchi

    • Northwestern U., Evanston, IL

  • Xiuwen Zhang

    • University of Colorado, Boulder
    • University of Colorado, Boulder, CO
    • U. of Colorado, Boulder, CO

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado, Boulder, CO
    • U. of Colorado, Boulder, CO

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• Doping designed half-Heusler insulators

  ORAL

  March 2, 2015, 10:00 AM – March 2, 2015, 10:12 AM

  Authors

  • Yonggang Yu

    • University of Colorado, Boulder, CO

  • Xiuwen Zhang

    • University of Colorado, Boulder
    • University of Colorado, Boulder, CO
    • U. of Colorado, Boulder, CO

  • Liping Yu

    • University of Colorado, Boulder, CO

  • Feng Yan

    • Northwestern University, Evanston, IL

  • A. Nagaraja

    • Northwestern University, Evanston, IL

  • T. O. Mason

    • Northwestern University, Evanston, IL

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado, Boulder, CO
    • U. of Colorado, Boulder, CO

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• Trends of semiconductivity in 3d oxides

  ORAL

  March 2, 2015, 10:12 AM – March 2, 2015, 10:24 AM

  Authors

  • Stephan Lany

    • National Renewable Energy Laboratory
    • NREL

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• Discovery of earth abundant light absorbers for solar water splitting: Mn$_{2}$V$_{2}$O$_{7}$ and beyond

  ORAL

  March 2, 2015, 10:24 AM – March 2, 2015, 10:36 AM

  Authors

  • Qimin Yan

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Moelcular Foundry, Lawrence Berkeley National Laboratory

  • Pawl F. Newhouse

    • Caltech, Joint Center for Artificial Photosynthesis
    • California Institute of Technology

  • Guo Li

    • Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Laboratory

  • Jie Yu

    • Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Wei Chen

    • Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory

  • Kristin Persson

    • Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory

  • John Gregoire

    • Caltech, Joint Center for Artificial Photosynthesis
    • California Institute of Technology

  • Jeffrey Neaton

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley \& Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley
    • University of California at Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California-Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • Molecular Foundry, Lawrence Berkeley National Laboratory, and Department of Physics, UC-Berkeley
    • Lawrence Berkeley National Laboratory

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• Theoretical prediction of stable tin oxides: stoichiometry, electronic structure and possible applications

  ORAL

  March 2, 2015, 10:36 AM – March 2, 2015, 10:48 AM

  Authors

  • Junjie Wang

    • National Institute for Materials Science

  • Naoto Umezawa

    • Natl Inst for Materials Sci
    • National Institute for Materials Science

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• Pentahexoctite: A New Two-dimensional Allotrope of Carbon

  ORAL

  March 2, 2015, 10:48 AM – March 2, 2015, 11:00 AM

  Authors

  • Aaditya Manjanath

    • Centre for Nano Science and Engineering/Materials Research Centre, Indian Institute of Science

  • Babu Ram Sharma

    • Materials Research Centre, Indian Institute of Science

  • Abhishek K. Singh

    • Materials Research Centre, Indian Institute of Science, Bangalore-560012
    • Materials Research Centre, Indian Institute of Science, Bangalore
    • Materials Research Centre, Indian Institute of Science

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