Focus Session: Computational Discovery and Design of New Materials II
FOCUS · B31 ·
Presentations
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Associating Specific Materials with Topological Insulation Behavior
COFFEE_KLATCH · Invited
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Authors
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Xiuwen Zhang
- University of Colorado, Boulder, CO 80309 and Colorado School of Mines, Golden, CO 80401
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Determination of ground-state structure of perovskite super- lattices from first principles
ORAL
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Authors
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Yuanjun Zhou
- Department of Physics \& Astronomy, Rutgers University
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Karin Rabe
- Rutgers University
- Department of Physics and Astronomy, Rutgers University
- Department of Physics \& Astronomy, Rutgers University
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Ab initio search for new $p$-type transparent conductors among oxide sulfides
ORAL
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Authors
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Kanber Lam
- Northwestern University
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Giancarlo Trimarchi
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
- Northwestern University
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Arthur J. Freeman
- Northwestern University
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
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Kenneth Poeppelmeier
- Northwestern University, Evanston, Illinois
- Northwestern University
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Alex Zunger
- University of Colorado at Boulder
- University of Colorado, Boulder, Colorado 80309
- U. of Colorado, Boulder, CO
- University of Colorado, Boulder
- University of Colorado, Boulder, Colorado 80309, USA
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First-principles data-driven discovery of new low-band-gap oxides for solar energy capture and conversion
ORAL
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Authors
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Qimin Yan
- Molecular Foundry, Lawrence Berkeley National Lab
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Wei Chen
- Lawrence Berkeley National Lab
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Anubhav Jain
- Lawrence Berkeley National Lab
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Kristin Persson
- Lawrence Berkeley National Lab
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Jeffery B. Neaton
- Department of Physics, UC-Berkeley; Molecular Foundry, LBNL
- Molecular Foundry, LBNL, Department of Physics, UC Berkeley
- Molecular Foundry, LBNL and Dept. Physics, UC Berkeley
- Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California, Berkeley
- UC Berkeley, Dept of Physics; Materials Science Division, LBNL
- Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, UC-Berkeley
- The Molecular Foundry, LBNL; Dept. of Physics, University of California, Berkeley
- Lawrence Berkeley National Laboratory
- UC Berkeley Department of Physics
- Lawrence Berkeley Natl Lab and Department of Physics, UC-Berkeley
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab
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Origin of the large $p$-type conductivity in the misfit layered La$_5$Cu$_6$O$_4$S$_7$ oxide sulfide: a first-principles study
ORAL
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Authors
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Arthur J. Freeman
- Northwestern University
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
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Jino Im
- Northwestern University, Evanston, Illinois
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Kanber Lam
- Northwestern University, Evanston, Illinois
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Giancarlo Trimarchi
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
- Northwestern University
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Kenneth Poeppelmeier
- Northwestern University, Evanston, Illinois
- Northwestern University
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Structurally unstable III-Bi-O$_3$ perovskites are predicted to be topological insulators but their stable structural forms are just band insulators: A first principles study
ORAL
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Authors
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Giancarlo Trimarchi
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
- Northwestern University
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Arthur J. Freeman
- Northwestern University
- Northwestern U., Evanston, IL
- Northwestern University, Evanston, Illinois
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Xiuwen Zhang
- U. of Colorado, Boulder, CO
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Alex Zunger
- University of Colorado at Boulder
- University of Colorado, Boulder, Colorado 80309
- U. of Colorado, Boulder, CO
- University of Colorado, Boulder
- University of Colorado, Boulder, Colorado 80309, USA
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A new class of polar mott-insulators via heterostructruring
ORAL
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Authors
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Chanul Kim
- Columbia University
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Hyowon Park
- Columbia University
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Chris Marianetti
- Columbia Univ
- Columbia University
- Department of Applied Physics and Applied Mathematics, Columbia University
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Room-temperature quantum spin Hall effect in HgTe honeycomb superlattices
ORAL
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Authors
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Cristiane Morais Smith
- Institute for Theoretical Physics, Utrecht University, The Netherlands
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Wouter Beugeling
- MPI for Physics of Complex Systems, Dresden, Germany
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Efterpi Kalesaki
- IEMN-Dept. ISEN, UMR, CNRS, Lille, France
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Y.-M. Niquet
- L Sim, SP2M, UMR-E CEA/UJF-Grenoble 1, INAC, Grenoble, France
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Christophe Delerue
- IEMN-Dept. ISEN, UMR, CNRS, Lille, France
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Daniel Vanmaekelbergh
- Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands
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Development of (MnO)$_{\mathrm{1-x}}$(ZnO)$_{\mathrm{x}}$ Alloys for Water Splitting Applications
ORAL
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Authors
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Paul Ndione
- National Renewable Energy Laboratory
- National Renewable Energy Lab
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Emily Warren
- National Renewable Energy Lab
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Haowei Peng
- National Renewable Energy Laboratory
- National Renewable Energy Lab
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Stephan Lany
- National Renewable Energy Laboratory
- National Renewable Energy Lab
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David Ginley
- National Renewable Energy Lab
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Andriy Zakutayev
- National Renewable Energy Lab
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Prediction of novel, Earth abundant Cu2O based alloys for PV applications
ORAL
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Authors
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Vladan Stevanovic
- Colorado Sch of Mines
- Department of Physics, Colorado School of Mines, Golden, CO, United States
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Stephan Lany
- National Renewable Energy Laboratory, Golden, CO
- National Renewable Energy Laboratory
- National Renewable Energy Laboratory, Golden, CO, United States
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Identifying Solid Sorbents for CO$_{2}$ Capture Technology by \textit{ab initio} Thermodynamic Approach
ORAL
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Authors
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Yuhua Duan
- NETL
- Natl Energy Technology Lab
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First-principles design of organo-Sn polymeric dielectrics
ORAL
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Authors
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Huan Tran
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Arun Kumar
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Chenchen Wang
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Aaron Baldwin
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Rui Ma
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Gregory Sotzing
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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Rampi Ramprasad
- Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269
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