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@ARTICLE{Kick:874730,
      author       = {Kick, Matthias and Grosu, Cristina and Schuderer, Markus
                      and Scheurer, Christoph and Oberhofer, Harald},
      title        = {{M}obile {S}mall {P}olarons {Q}ualitatively {E}xplain
                      {C}onductivity in {L}ithium {T}itanium {O}xide {B}attery
                      {E}lectrodes},
      journal      = {The journal of physical chemistry letters},
      volume       = {11},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2020-01639},
      pages        = {2535 - 2540},
      year         = {2020},
      abstract     = {Lithium titanium oxide Li4Ti5O12 is an intriguing anode
                      material promising particularly long-life batteries, due to
                      its remarkable phase stability during (dis)charging of the
                      cell. However, its usage is limited by its low intrinsic
                      electronic conductivity. Introducing oxygen vacancies can be
                      one method for overcoming this drawback, possibly by
                      altering the charge carrier transport mechanism. We use
                      Hubbard corrected density functional theory to show that
                      polaronic states in combination with a possible hopping
                      mechanism can play a crucial role in the experimentally
                      observed increase in electronic conductivity. To gauge
                      polaronic charge mobility, we compute the relative
                      stabilities of different localization patterns and estimate
                      polaron hopping barrier heights.},
      cin          = {IEK-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {131 - Electrochemical Storage (POF3-131) / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-131 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32162917},
      UT           = {WOS:000526348400022},
      doi          = {10.1021/acs.jpclett.0c00568},
      url          = {https://juser.fz-juelich.de/record/874730},
}