Rapidly convergent cluster expansion and application to lithium ion battery materials

Eunseok Lee, Hakim Iddir, and Roy Benedek
Phys. Rev. B 95, 085134 – Published 22 February 2017
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Abstract

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 LiCoyNi1yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.

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  • Received 16 October 2016
  • Revised 22 January 2017

DOI:https://doi.org/10.1103/PhysRevB.95.085134

©2017 American Physical Society

Physics Subject Headings (PhySH)

Interdisciplinary PhysicsCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Eunseok Lee1,*, Hakim Iddir2, and Roy Benedek3

  • 1Department of Mechanical and Aerospace Engineering, University of Alabama in Huntsville, Huntsville, Alabama 35899, USA
  • 2Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 3Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

  • *Corresponding author: eunseok.lee@uah.edu

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Issue

Vol. 95, Iss. 8 — 15 February 2017

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