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, 2:15 PM – March 8, 2018, 2:27 PM

  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, 2:27 PM – March 8, 2018, 2:39 PM

  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, 2:39 PM – March 8, 2018, 2:51 PM

  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, 2:51 PM – March 8, 2018, 3:27 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, 3:27 PM – March 8, 2018, 3:39 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, 3:39 PM – March 8, 2018, 3:51 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, 3:51 PM – March 8, 2018, 4:03 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, 4:03 PM – March 8, 2018, 4:15 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, 4:15 PM – March 8, 2018, 4:27 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, 4:27 PM – March 8, 2018, 4:39 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, 4:39 PM – March 8, 2018, 4:51 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, 4:51 PM – March 8, 2018, 5:03 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, 5:03 PM – March 8, 2018, 5:15 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 →