Rapidly convergent cluster expansion and application to lithium ion battery materials

Rapidly convergent cluster expansion and application to lithium ion battery materials [electronic resource]

The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and...

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Online Access: Full Text (via OSTI)
Corporate Authors: Lawrence Berkeley National Laboratory (Researcher), Argonne National Laboratory (Researcher), Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Format: Government Document Electronic eBook
Language:English
Published: Washington, D.C. : Oak Ridge, Tenn. : United States. Department of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, 2017.
Subjects:
75 condensed matter physics, superconductivity and superfluidity
Condensed matter physics, superconductivity and superfluidity

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Call Number: E 1.99:1544402
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