Computational Materials Design - Novel Oxides and Chalcogenides

Presentations

• High-throughput screening for novel p-type transparent semiconducting oxides using hydrogen descriptor

  ORAL

  March 8, 2018, 11:15 AM – March 8, 2018, 11:27 AM

  Presenters

  • Yong Youn

    • Department of Materials Science and Engineering, Seoul National University

  Authors

  • Yong Youn

    • Department of Materials Science and Engineering, Seoul National University

  • Kanghoon Yim

    • Department of Materials Science and Engineering, Seoul National University
    • Seoul National University

  • Miso Lee

    • Department of Materials Science and Engineering, Seoul National University

  • Seungwu Han

    • Department of Materials Science and Engineering, Seoul National University
    • Seoul National University

  View abstract →

• Computational Discovery of Novel Ternary Oxyfluorides

  ORAL

  March 8, 2018, 11:27 AM – March 8, 2018, 11:39 AM

  Presenters

  • Vinay Ishwar Hegde

    • Northwestern Univ

  Authors

  • Vinay Ishwar Hegde

    • Northwestern Univ

  • Jiangang He

    • Northwestern Univ
    • Northwestern University

  • Christopher Wolverton

    • Materials Science and Engineering, Northwestern University
    • Materials Science & Engineering, Northwestern University
    • Northwestern Univ
    • Northwestern University
    • Materials Science and Engineering, Northwestern Univ
    • Department of Materials Science and Engineering, Northwestern University

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• Considerations in the Stability of Ternary Oxide Alloys

  ORAL

  March 8, 2018, 11:39 AM – March 8, 2018, 11:51 AM

  Presenters

  • Luca Ghiringhelli

    • Fritz Haber Institute of the Max Planck Society
    • Theory, Fritz Haber Institute of the Max Planck Society
    • Theory , Fritz-Haber Institute
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Theory Department, Fritz Haber Institute

  Authors

  • Christopher Sutton

    • Fritz Haber Institute of the Max Planck Society
    • Theory , Fritz-Haber Institute
    • Chemistry, Duke University
    • Theory Department, Fritz Haber Institute

  • Luca Ghiringhelli

    • Fritz Haber Institute of the Max Planck Society
    • Theory, Fritz Haber Institute of the Max Planck Society
    • Theory , Fritz-Haber Institute
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Theory Department, Fritz Haber Institute

  • Matthias Scheffler

    • Fritz Haber Institute of the Max Planck Society
    • Theory, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der Max-Planck-Gesselschaft
    • Theory , Fritz-Haber Institute
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany
    • Theory Department, Fritz Haber Institute

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• Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes

  ORAL · Invited

  March 8, 2018, 11:51 AM – March 8, 2018, 12:27 PM

  Presenters

  • Shyue Ping Ong

    • Department of NanoEngineering, University of California, San Diego

  Authors

  • Shyue Ping Ong

    • Department of NanoEngineering, University of California, San Diego

  • Zhenbin Wang

    • Department of NanoEngineering, University of California, San Diego

  • Jungmin Ha

    • Materials Science and Engineering, University of California, San Diego

  • Yoon Hwa Kim

    • School of Materials Science and Engineering and Optoelectronics Convergence Research Center, Chonnam National University

  • Won-Bin Im

    • School of Materials Science and Engineering and Optoelectronics Convergence Research Center, Chonnam National University

  • Joanna McKittrick

    • Materials Science and Engineering, University of California, San Diego
    • Mechanical and Aerospace Engineering, UC San Diego

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• Tuning the Plasma Frequency in Correlated Transition Metal Oxides

  ORAL

  March 8, 2018, 12:27 PM – March 8, 2018, 12:39 PM

  Presenters

  • Turan Birol

    • Chemical Engineering and Materials Science, University of Minnesota
    • Chemical Engineering and Material Science, University of Minnesota
    • CEMS, University of Minnesota
    • Department of chemical engineering and materials science,University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Univ of Minnesota - Twin Cities
    • Chemical Engineering and Materials Science, university of minnesota

  Authors

  • Turan Birol

    • Chemical Engineering and Materials Science, University of Minnesota
    • Chemical Engineering and Material Science, University of Minnesota
    • CEMS, University of Minnesota
    • Department of chemical engineering and materials science,University of Minnesota
    • Department of Chemical Engineering and Materials Science, University of Minnesota
    • Univ of Minnesota - Twin Cities
    • Chemical Engineering and Materials Science, university of minnesota

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• Exploring Polymorphism in High-valent Tantalum Trioxides

  ORAL

  March 8, 2018, 12:39 PM – March 8, 2018, 12:51 PM

  Presenters

  • Yunjae Lee

    • Materials Science and Engineering, Yonsei University

  Authors

  • Yunjae Lee

    • Materials Science and Engineering, Yonsei University

  • Ungcheon Kim

    • Materials Science and Engineering, Yonsei University

  • Yonghyuk Lee

    • Materials Science and Engineering, Yonsei University

  • Taehun Lee

    • Materials Science and Engineering, Yonsei University

  • Aloysius Soon

    • Materials Science and Engineering, Yonsei Univ
    • Materials Science and Engineering, Yonsei University
    • Materials Science & Engineering, Yonsei University

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• Exploring the RNiO₃ and RVO₃ Phase Diagrams with Data Analytics

  ORAL

  March 8, 2018, 12:51 PM – March 8, 2018, 1:03 PM

  Presenters

  • Nicholas Wagner

    • Materials Science and Engineering, Northwestern University

  Authors

  • Nicholas Wagner

    • Materials Science and Engineering, Northwestern University

  • Danilo Puggioni

    • Northwestern Univ
    • Materials Science and Engineering, Northwestern University

  • James Rondinelli

    • Materials Science and Engineering, Northwestern University
    • Northwestern Univ
    • Materials Science and Engineering, Northwestern Univ
    • Northwestern University
    • Material Science and Engineering , Northwestern Univ
    • Department of Materials Science and Engineering, Northwestern University
    • Northwestern University, Evanston, USA

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• Microscopic origins of the large piezoelectricity of lead-free (Ba,Ca)(Zr,Ti)O₃

  ORAL

  March 8, 2018, 1:03 PM – March 8, 2018, 1:15 PM

  Presenters

  • Yousra Nahas

    • Univ of Arkansas-Fayetteville
    • Physics, University of Arkansas

  Authors

  • Yousra Nahas

    • Univ of Arkansas-Fayetteville
    • Physics, University of Arkansas

  • Alireza Akbarzadeh

    • Univ of Arkansas-Fayetteville

  • Sergei Prokhorenko

    • PHYTHEMA, University of Liege
    • PhyTheMa, University of Liege

  • Sergey Prosandeev

    • Univ of Arkansas-Fayetteville

  • Raymond Walter

    • Univ of Arkansas-Fayetteville

  • Igor Kornev

    • CentraleSupelec

  • Jorge Íñiguez

    • Luxembourg Institute of Science and Technology
    • Matls Res & Tech, Luxembourg Institute of Sci & Tech

  • laurent bellaiche

    • University of Arkansas
    • Physics, University of Arkansas
    • Univ of Arkansas-Fayetteville

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• Band structure, optical properties, and band alignment of Cu-based delafossites

  ORAL

  March 8, 2018, 1:15 PM – March 8, 2018, 1:27 PM

  Presenters

  • Xiaoming Wang

    • Univ of Toledo

  Authors

  • Xiaoming Wang

    • Univ of Toledo

  • Weiwei Meng

    • Univ of Toledo

  • Yanfa Yan

    • Univ of Toledo

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• Transition-metal Impurities in PtSe₂

  ORAL

  March 8, 2018, 1:27 PM – March 8, 2018, 1:39 PM

  Presenters

  • Christian Ornelas

    • Department of Physics, University of Illinois at Urbana-Champaign

  Authors

  • Christian Ornelas

    • Department of Physics, University of Illinois at Urbana-Champaign

  • Andrew O'Hara

    • Department of Physics and Astronomy, Vanderbilt University

  • Yu-Yang Zhang

    • Department of Physics and Astronomy, Vanderbilt University

  • Sokrates Pantelides

    • Department of Physics and Astronomy, Vanderbilt University
    • Vanderbilt University
    • Physics and Astronomy, Vanderbilt University
    • Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University
    • Dept. of Physics and Astronomy , Vanderbilt University
    • Vanderbilt Univ
    • Physics, Vanderbilt Univ

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• Electric and Optical Behaviors of SiC(GeC)/MoS2 Heterostructures: A First Principles Study†

  ORAL

  March 8, 2018, 1:39 PM – March 8, 2018, 1:51 PM

  Presenters

  • Xiangmei Duan

    • Ningbo University

  Authors

  • Yongchao Rao

    • Ningbo University

  • Song Yu

    • Ningbo University

  • Xiangmei Duan

    • Ningbo University

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• Effects of Adsorption of CO and NO Molecules on MoS₂/Graphene Heterostructures

  ORAL

  March 8, 2018, 1:51 PM – March 8, 2018, 2:03 PM

  Presenters

  • Narayan Adhikari

    • Kirtipur, Tribhuvan University

  Authors

  • Narayan Adhikari

    • Kirtipur, Tribhuvan University

  • Saran Lamichhane

    • Kirtipur, Tribhuvan University

  • Biplab Sanyal

    • Physics and Astronomy, Uppsala University

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• Piezomagnetic response in CrPS₄ monolayer

  ORAL

  March 8, 2018, 2:03 PM – March 8, 2018, 2:15 PM

  Presenters

  • Minwoong Joe

    • Sungkyunkwan Univ

  Authors

  • Minwoong Joe

    • Sungkyunkwan Univ

  • Hosik Lee

    • School of Mechanical and Nuclear engineering, Ulsan National Institute of Science and Technology
    • Ulsan National Institute of Science and Technology
    • Ulsan Natl Inst of Sci & Tech

  • M Menderes Alyörük

    • Dumlupinar University

  • Jinhwan Lee

    • Sungkyunkwan Univ

  • Sung Youb Kim

    • Ulsan National Institute of Science and Technology

  • Jun Hee Lee

    • Ulsan National Institute of Science and Technology
    • Ulsan Natl Inst of Sci & Tech

  • Changgu Lee

    • Sungkyunkwan Univ
    • Department of Mechanical Engineering, Sungkyunkwan University

  View abstract →