Focus Session: Density Functional Theory of Bulk Complex Oxides
FOCUS · D32 ·
Presentations
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First-principles study of transport in SrTiO3
ORAL
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Authors
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Burak Himmetoglu
- Materials Department, Univ. of California - Santa Barbara
- University of California Santa Barbara
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Anderson Janotti
- Materials Dept., Univ of California, Santa Barbara
- University of California, Santa Barbara
- University of California Santa Barbara
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Hartwin Peelaers
- University of California, Santa Barbara
- University of California Santa Barbara
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Audrius Alkauskas
- University of California Santa Barbara
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Chris Van de Walle
- University of California, Santa Barbara
- Univ of California - Santa Barbara
- Materials Dept., Univ of California, Santa Barbara
- Materials Department, Univ. of California - Santa Barbara
- Materials Department, University of California Santa Barbara
- University of California Santa Barbara
- Materials Department, University of California, Santa Barbara, CA 93106-5050
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Many body effects on the formal charge state of 3d - Transition Metal Doped BaTiO$_3$
ORAL
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Authors
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Subhasish Mandal
- Department of Applied Physics, Yale University, New Haven, Connecticut \& Geophysical Laboratory, Carnegie Institution of Washington, Washington D. C
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R.E. Cohen
- Geophysical Laboratory, Carnegie Institution of Washington, Washington D.C. USA \& Dept of Earth Sciences, University College London, London, U.K
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Kristjan Haule
- Rutgers University
- Rutgers University, Piscataway, USA
- Rutgers, The State University of New Jersey
- Rutgers University, Piscataway, NJ, USA
- Department of Physics, Rutgers University, Piscataway, New Jersey, USA
- Rutgers Univ
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Pressure induced iron spin state changes in MgGeO$_3$ Perovskite and Post-perovskite
ORAL
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Authors
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Kanchan Sarkar
- University of Minnesota Twin cities
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Gaurav Shukla
- University of Minnesota Twin cities
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Mehmet Topsakal
- University of Minnesota Twin cities
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Renata Wentzcovitch
- University of Minnesota Twin cities
- Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute,, U of MN -Twin cities, MN, USA
- University of Minnesota
- Department of Chemical Engineering and Materials Science, U of Minnesota, Twin Cities
- Univ of Minn - Minneapolis
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ABSTRACT WITHDRAWN
Invited
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Oxygen vacancy induced localized state in rutle TiO$_{2}$
ORAL
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Authors
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Donghan Shin
- Univ of Texas, Austin
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Chungwei Lin
- Univ of Texas, Austin
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Alexander A. Demkov
- Univ of Texas, Austin
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The Correlation between Structure, Electronic Structure, and Shift Current in Visible-Light Ferroelectrics from First Principles
ORAL
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Authors
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Fenggong Wang
- Univ of Pennsylvania
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
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Steve Young
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
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Fan Zheng
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
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Ilya Grinberg
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
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Andrew Rappe
- University of Pennsylvania
- Univ of Pennsylvania
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
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ABSTRACT WITHDRAWN
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First-Principles Physics of Nanocheckerboard Formation in ZnMnGaO Spinels
ORAL
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Authors
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Mordechai Kornbluth
- Columbia University
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Chris Marianetti
- Department of Applied Physics and Applied Mathematics, Columbia University
- Departemtn of Applied Physics and Applied Math, Columbia University
- Columbia University
- Columbia Univ
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A DFT$+$DMFT study of Orbital Physics in a Spin Orbital Lattice Coupled 2$p$ Electron Mott System: KO$_{2}$
ORAL
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Authors
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Minjae Kim
- Department of Physics, Pohang University of Science and Technology
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B.I. Min
- Department of Physics, Pohang University of Science and Technology
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Quantum Monte Carlo simulations of Ti4O7 Magn\'{e}li phase
ORAL
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Authors
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Anouar Benali
- Argonne Natl Lab
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Luke Shulenburger
- Sandia National Laboratories
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Jaron Krogel
- Oak Ridge National Laboratory
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Xiaoliang Zhong
- Argonne Natl Lab
- Argonne National Laboratory
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Paul Kent
- CNMS and CSMD, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
- Computer Science and Mathematics Division; Center for Nanophase Materials Sciences, ORNL
- Oak Ridge National Lab
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
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Olle Heinonen
- Material Science Division, Argonne National Laboratory, Lemont, IL, United States
- Argonne Natl Lab
- Argonne National Laboratory
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Systematics of spin crossovers across the RECoO3 family
ORAL
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Authors
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Mehmet Topsakal
- Univ of Minn - Minneapolis
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Chris Leighton
- University of Minnesota
- Univ of Minn - Minneapolis
- Department of Chemical Engineering and Materials Science, University of Minnesota
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Renata Wentzcovitch
- University of Minnesota Twin cities
- Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute,, U of MN -Twin cities, MN, USA
- University of Minnesota
- Department of Chemical Engineering and Materials Science, U of Minnesota, Twin Cities
- Univ of Minn - Minneapolis
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Spin-orbit effects in iridates via electronic structure calculations: effects of tension and dimensionality
ORAL
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Authors
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Victor Pardo
- Universidade Santiago de Compostela
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Jose L. Lado
- International Iberian Nanotechnology Laboratory
- International Iberian Nanotechnology Laboratory (INL)
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