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@ARTICLE{Kuo:878030,
      author       = {Kuo, Liang-Yin and Guillon, Olivier and Kaghazchi, Payam},
      title        = {{O}n the origin of non-monotonic variation of the lattice
                      parameters of {L}i{N}i 1/3 {C}o 1/3 {M}n 1/3 {O} 2 with
                      lithiation/delithiation: a first-principles study},
      journal      = {Journal of materials chemistry / A Materials for energy and
                      sustainability},
      volume       = {8},
      number       = {27},
      issn         = {2050-7496},
      address      = {London},
      publisher    = {RSC},
      reportid     = {FZJ-2020-02586},
      pages        = {13832 - 13841},
      year         = {2020},
      abstract     = {Here, we show that the non-monotonic variation of lattice
                      parameters of LixNi1/3Co1/3Mn1/3O2 during
                      delithiation/lithiation can be predicted in good agreement
                      with experimental results by applying an approach combining
                      an extensive set of Coulomb energy and density functional
                      theory calculations. Moreover, the influence of choosing an
                      exchange-correlation functional on our results is discussed.
                      By analyzing the local spin polarization, spin density plot,
                      density of states, and Bader charges, the reason behind this
                      behavior is explained. It is found that the presence/absence
                      of electrostatic Li–O interactions and Jahn–Teller
                      distortion and oxidation of O anions are key parameters to
                      control the lattice parameter changes. In particular, the
                      contraction of c for 0.5 > x, which has not been fully
                      explained so far, is found to be due to the vanishing of the
                      Jahn–Teller distortion in NiO6 octahedra. The O3 → O1
                      phase transition for low concentrations of Li, which has
                      also not been justified until now, is shown to be driven by
                      strengthening of ionic bonds and electrostatic interaction
                      in the latter phase.},
      cin          = {IEK-1 / JARA-ENERGY / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-1-20101013 / $I:(DE-82)080011_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) /
                      Simulation-guided Development of Cathode Materials
                      $(jiek12_20190501)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jiek12_20190501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000548452100041},
      doi          = {10.1039/D0TA02319A},
      url          = {https://juser.fz-juelich.de/record/878030},
}