Computational Discovery and Design of Novel Materials X

Presentations

• Predicting giant caloric effects in selected magnetic and shape-memory alloys.

  ORAL

  March 16, 2017, 11:15 AM – March 16, 2017, 11:27 AM

  Authors

  • Nikolai Zarkevich

    • Ames Laboratory

  • Durga Paudyal

    • Ames Laboratory, Iowa State University, Ames, IA 50011
    • The Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, Iowa 50011
    • Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, Iowa 50011-3020
    • Ames Laboratory, Ames, IA 50011, USA
    • Ames Laboratory
    • Ames Laboratory, Ames, IA, USA

  • Duane Johnson

    • Ames Laboratory

  View abstract →

• Ab-Initio Insights into Novel Magnetic Behavior in the Mn$_{1-x}$Fe$_x$Ru$_2$Sn Pseudo-Binary Heusler

  ORAL

  March 16, 2017, 11:27 AM – March 16, 2017, 11:39 AM

  Authors

  • Elizabeth Decolvenaere

    • Univ of California - Santa Barbara

  • Michael Gordon

    • Univ of California - Santa Barbara

  • Ram Seshadri

    • Univ of California - Santa Barbara

  • Anton Van der Ven

    • Univ of California - Santa Barbara
    • University of California, Santa Barbara
    • Materials Department, University of California - Santa Barbara

  View abstract →

• First-principles prediction of a stable hexagonal phase of CH$_{\mathrm{3}}$NH$_{\mathrm{3}}$PbI$_{\mathrm{3}}$

  ORAL

  March 16, 2017, 11:39 AM – March 16, 2017, 11:51 AM

  Authors

  • Arashdeep Thind

    • Washington Univ

  • Xing Huang

    • Washington Univ

  • Rohan Mishra

    • Washington University in St. Louis
    • Washington Univ

  View abstract →

• Electronic and Magnetic Properties of Ba, Ni and BaNiO$_{3}$: A First-Principles Study

  ORAL

  March 16, 2017, 11:51 AM – March 16, 2017, 12:03 PM

  Authors

  • Rupesh Ghimire

    • GoldenGate International College

  • Narayan Adhikari

    • Tribhuvan University

  • Gopi Kaphle

    • Tribhuvan University

  • Ramesh Mani

    • Georgia State University

  View abstract →

• Controlling Elastic Properties in Perovskites with Polyhedral Connectivity

  ORAL

  March 16, 2017, 12:03 PM – March 16, 2017, 12:15 PM

  Authors

  • Nicholas Wagner

    • Northwestern University

  • James Rondinelli

    • Northwestern Univ
    • Northwestern University

  View abstract →

• Making machine learning interatomic potentials accurate, efficient, and reliable

  COFFEE_KLATCH · Invited

  March 16, 2017, 12:15 PM – March 16, 2017, 12:51 PM

  Authors

  • Alexander Shapeev

    • Skolkovo Institite of Science and Technology (Skoltech), Moscow, Russia

  View abstract →

• Effective Hamiltonians to Describe Octahedral Tilt Instabilities in Halide Perovskites

  ORAL

  March 16, 2017, 12:51 PM – March 16, 2017, 1:03 PM

  Authors

  • Jonathon Bechtel

    • Univ of California - Santa Barbara

  • John Thomas

    • Univ of California - Santa Barbara

  • Anton Van der Ven

    • Univ of California - Santa Barbara

  View abstract →

• ABO3 perovskite topological insulators: the enabling electronic motif and its structural stability

  ORAL

  March 16, 2017, 1:03 PM – March 16, 2017, 1:15 PM

  Authors

  • Xiuwen Zhang

    • RASEI, University of Colorado, Boulder, Colorado, United States

  • Leonardo Abdalla

    • RASEI, University of Colorado, Boulder, Colorado, United States

  • Qihang Liu

    • RASEI, University of Colorado, Boulder, Colorado, United States
    • University of Colorado, Boulder

  • Alex Zunger

    • RASEI, University of Colorado, Boulder, Colorado, United States

  View abstract →

• First-principles predictions of perovskite-type alkali metal titanium oxyhydrides with two-dimensional electronic states

  ORAL

  March 16, 2017, 1:15 PM – March 16, 2017, 1:27 PM

  Authors

  • Nobuya Sato

    • Dept. of Phys., Univ. of Tokyo

  • Ryosuke Akashi

    • Dept. of Phys., Univ. of Tokyo

  • Shinji Tsuneyuki

    • Dept. of Phys., Univ. of Tokyo and ISSP, Univ. of Tokyo

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• First-principles Study of Phonons in Structural Phase Change of Ge-Sb-Te Compounds

  ORAL

  March 16, 2017, 1:27 PM – March 16, 2017, 1:39 PM

  Authors

  • Young-Sun Song

    • Pohang University of Science and Technology

  • Jeongwoo Kim

    • University of California

  • Minjae Kim

    • Pohang University of Science and Technology

  • Seung-Hoon Jhi

    • Pohang University of Science and Technology

  View abstract →

• Tin sulfides and tin selenides at ambient and high pressure conditions

  ORAL

  March 16, 2017, 1:39 PM – March 16, 2017, 1:51 PM

  Authors

  • Kien Nguyen Cong

    • University of South Florida

  • Joseph Gonzalez

    • University of South Florida

  • Brad Steele

    • University of South Florida

  • Ivan Oleynik

    • University of South Florida

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• High-pressure intermetallic compounds and their properties in ambient-immiscible systems

  ORAL

  March 16, 2017, 1:51 PM – March 16, 2017, 2:03 PM

  Authors

  • Maximilian Amsler

    • Northwestern University

  • Shahab Naghavi

    • Northwestern University

  • Chris Wolverton

    • Northwestern University
    • Material Science and Engineering Department, Northwestern University
    • Northwestern Univ

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• High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Perovskite Oxide Heterostructures.

  ORAL

  March 16, 2017, 2:03 PM – March 16, 2017, 2:15 PM

  Authors

  • Kesong Yang

    • Univ of California - San Diego

  • Safdar Nazir

    • University of Sargodha
    • Univ of California - San Diego

  • Mazir Behtash

    • Univ of California - San Diego

  • Jianli Cheng

    • Univ of California - San Diego

  View abstract →