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@ARTICLE{Moradabadi:867275,
      author       = {Moradabadi, Ashkan and Kaghazchi, Payam},
      title        = {{D}efect chemistry in cubic {L}i6.25{A}l0.25{L}a3{Z}r2{O}12
                      solid electrolyte: {A} density functional theory study},
      journal      = {Solid state ionics},
      volume       = {338},
      issn         = {0167-2738},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2019-06033},
      pages        = {74 - 79},
      year         = {2019},
      abstract     = {Al-doped Li7La3Zr2O12 is a promising solid electrolyte
                      material for all-solid-state batteries. In this study, by
                      applying Coulomb energy analysis, density functional theory
                      (DFT) calculations, and thermodynamics considerations, we
                      have investigated defect chemistry in Li6.25Al0.25La3Zr2O12
                      (Al-LLZO). Defect formation energy plots indicate that
                      decreasing or increasing of Li+ concentration in Al-LLZO is
                      unfavorable. To preserve the charge neutrality, any removed
                      (added) Li+ must be compensated by adding (removing) Li+,
                      which can be viewed as a rearrangement of Li+ ions. The
                      energy cost for Li+ displacement is very low (∼0.1 eV),
                      which is in line with the (Li) ionic-conductive nature of
                      Al-LLZO. For a wide range of Li chemical potentials, under
                      Zr poor condition, a complex defect type consisting of 2
                      added Li+ together with one removed O2− and one removed
                      Zr4+ is the most favorable. Under O poor condition, a
                      Schottky-like defect comprising of a cluster of 2Li+ and
                      O2− vacancies with ≈0.2 eV higher formation energy is
                      the second most favorable defect. In addition, we found that
                      for a narrow range of low (high) Li chemical potentials,
                      removed (added) neutral Li is the most favorable defect
                      type. Our results show that decreasing or increasing of Li
                      content in bulk Al-LLZO is only possible through the
                      formation of complex defects or neutral removed/added Li
                      under Li poor/rich conditions.},
      cin          = {IEK-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-1-20101013},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000482515900011},
      doi          = {10.1016/j.ssi.2019.04.023},
      url          = {https://juser.fz-juelich.de/record/867275},
}