% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Kuo:894488,
      author       = {Kuo, Liang-Yin and Guillon, Olivier and Kaghazchi, Payam},
      title        = {{O}rigin of {S}tructural {P}hase {T}ransitions in
                      {N}i-{R}ich {L}i x {N}i 0.8 {C}o 0.1 {M}n 0.1 {O} 2 with
                      {L}ithiation/{D}elithiation: {A} {F}irst-{P}rinciples
                      {S}tudy},
      journal      = {ACS sustainable chemistry $\&$ engineering},
      volume       = {9},
      number       = {22},
      issn         = {2168-0485},
      address      = {Washington, DC},
      publisher    = {ACS Publ.},
      reportid     = {FZJ-2021-03251},
      pages        = {7437 - 7446},
      year         = {2021},
      abstract     = {In this work, nonmonotonic lattice parameter changes and
                      phase transitions in LixNi0.8Co0.1Mn0.1O2 (LixNCM811) during
                      delithiation are studied by combining an extensive set of
                      electrostatic and density functional theory (DFT)
                      calculations. To our knowledge,for the first time we
                      simulated and explained the reason behind the experimentally
                      observed hexagonal to monoclinic (H–M) phase transition at
                      x = 0.50 as well as O3 → O1 phase transition at x = 0.00
                      in this system. An analysis of atomic and electronic
                      structures of ions at each layer indicated that the H–M
                      phase transition is driven by the Jahn–Teller (J–T)
                      distortion effect. Moreover, it was found that the O3 → O1
                      phase transition is driven by electrostatic forces. This
                      study also shows that the oxidation of Ni cations as well as
                      their nature of bonds with O are not similar at different
                      Ni/Ni, Ni/Co, and Ni/Mn layers. We also found that the
                      significant decrease in the c lattice parameter for low
                      values of x is due to the disappearance of J–T distortions
                      as well as large covalent O–Ni bonds and oxidation of O
                      and, more importantly, the sliding of O–TM–O layers with
                      respect to each other.},
      cin          = {IEK-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-1-20101013},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000661302000005},
      doi          = {10.1021/acssuschemeng.0c07675},
      url          = {https://juser.fz-juelich.de/record/894488},
}