Computational Design and Discovery of Novel Materials I
FOCUS · B47 · ID: 46270
Presentations
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ML to accelerate experimental discovery
ORAL · Invited
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Presenters
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Joshua Schrier
Fordham U.
Authors
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Joshua Schrier
Fordham U.
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Theory and high-throughput discovery of new electride materials
ORAL
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Presenters
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Chengcheng Xiao
Imperial College London
Authors
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Chengcheng Xiao
Imperial College London
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Arash A Mostofi
Imperial College London
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Nicholas Bristowe
Durham University
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Computational discovery of extreme-gap semiconductors
ORAL
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Presenters
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Sieun Chae
University of Michigan
Authors
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Sieun Chae
University of Michigan
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Nocona Sanders
University of Michigan
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Kelsey A Mengle
University of Michigan
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John T Heron
University of Michigan, University of Michigan, Ann Arbor, MI, UNited States
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Emmanouil Kioupakis
University of Michigan
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Computational discovery of semiconducting high-entropy chalcogenide alloys
ORAL
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Publication: Zihao Deng, Alan Olvera, Joseph Casamento, Juan Lopez, Logan Williams, Ruiming Lu, Guangsha Shi, Pierre F. P. Poudeu, and Emmanouil Kioupakis. Semiconducting high-entropy chalcogenide alloys with ambi-ionic entropy stabilization and ambipolar doping. Chem. Mater. 32, 6070-6077 (2020)
Presenters
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Zihao Deng
University of Michigan
Authors
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Zihao Deng
University of Michigan
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Logan Williams
University of Michigan
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Guangsha Shi
University of Michigan
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Emmanouil Kioupakis
University of Michigan
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Defect-Informed Descriptor for Predicting New High-Entropy Materials
ORAL
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Presenters
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Dibyendu Dey
University of Maine
Authors
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Dibyendu Dey
University of Maine
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Liping Yu
University of Maine
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Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides
ORAL
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Publication: "Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides", Phys. Rev. Materials, submitted.
Presenters
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Timothy Liao
University of Texas at Austin
Authors
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Timothy Liao
University of Texas at Austin
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Weiyi Xia
Iowa State University
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Masahiro Sakurai
Univ of Tokyo-Kashiwanoha
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Kai-Ming Ho
Ames Laboratory, The Ames Laboratory, Iowa State University, Department of Physics, Iowa State University, Ames, Iowa 50011, USA
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Cai-Zhuang Wang
Iowa State University
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James R Chelikowsky
University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA
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Discovery of rare-earth-free magnetic ternary compounds using machine learning assisted adaptive genetic algorithms
ORAL
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Presenters
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Weiyi Xia
Iowa State University
Authors
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Weiyi Xia
Iowa State University
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Masahiro Sakurai
Univ of Tokyo-Kashiwanoha
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Timothy Liao
University of Texas at Austin
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Renhai Wang
Guangdong University of Technology
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Chao Zhang
Yantai University
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Huaijun Sun
Iowa State University
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Balamurugan Balasubramanian
University of Nebraska - Lincoln
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David J Sellmyer
University of Nebraska-Lincoln, University of Nebraska - Lincoln
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Kai-Ming Ho
Ames Laboratory, The Ames Laboratory, Iowa State University, Department of Physics, Iowa State University, Ames, Iowa 50011, USA
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James R Chelikowsky
University of Texas at Austin, Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA
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Cai-Zhuang Wang
Iowa State University
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Line-graph-lattice crystal structures of stoichiometric materials
ORAL
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Presenters
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Christie S Chiu
Princeton University
Authors
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Christie S Chiu
Princeton University
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Annette N Carroll
Princeton University
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Nicolas Regnault
Princeton University, Princeton University, École Normale Supérieure
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Andrew A Houck
Princeton University
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High-throughput Discovery of a Promising Thermoelectric Heteroanionic Materials Family
ORAL
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Presenters
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Jiahong Shen
Northwestern University
Authors
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Jiahong Shen
Northwestern University
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Craig C Laing
Northwestern University
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Christopher M Wolverton
Northwestern University
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Density Functional Theory for Determining Adsorptive Strength of Highly Porous Crystalline Materials
ORAL
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Presenters
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Daniel Mottern
New Jersey Institute of Technology
Authors
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Daniel Mottern
New Jersey Institute of Technology
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High throughput computational design of novel nitride perovskites
ORAL
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Presenters
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Viet-Anh Ha
University of Texas at Austin, The University of Texas at Austin
Authors
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Viet-Anh Ha
University of Texas at Austin, The University of Texas at Austin
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Hyungjun Lee
The University of Texas at Austin
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Feliciano Giustino
University of Texas at Austin, University of Texas
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Screening Fluoride Perovskites for use in Piezoelectrics using High-throughput Calculations.
ORAL
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Publication: High-throughput investigation of piezoelectric effect in fluoride perovskites.
Presenters
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Gabriel R Persson
Department of Physics, Chemistry and Biology, Liu
Authors
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Gabriel R Persson
Department of Physics, Chemistry and Biology, Liu
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Rickard Armiento
Linkoping University, Linköping University, Department of Physics, Chemestry and Biology, Liu
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Boris Kozinsky
Harvard University
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Marco Fornari
Central Michigan Univ, Central Michigan University
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Björn Alling
Linköping University, Department of Physics, Chemistry and Biology, Liu
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