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@ARTICLE{Ting:1010614,
      author       = {Ting, Yin-Ying and Kowalski, Piotr M.},
      title        = {{R}efined {DFT}＋ {U} method for computation of layered
                      oxide cathode materials},
      journal      = {Electrochimica acta},
      volume       = {443},
      issn         = {0013-4686},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2023-03129},
      pages        = {141912 -},
      year         = {2023},
      abstract     = {Transition metal oxides are widely used as cathode
                      materials in rechargeable Li-ion batteries. Here we test the
                      performance of the parameter-free DFT＋ method for
                      predicting the structural parameters and electronic
                      configuration of three materials: , and mixed transition
                      metal compounds. The obtained lattice parameters and band
                      gaps are consistent with the more computationally demanding
                      hybrid functionals and SCAN methods. We emphasize the
                      importance of using a realistic representation of the
                      orbitals to obtain the correct occupancy of these states,
                      which are highly overestimated when the widely used atomic
                      orbitals are applied as projectors. The applied here
                      Wannier-type projectors result in correct occupancies,
                      allowing for a decisive assignment of the oxidation states
                      of cations and an improved description of the electronic
                      structure. The applied scheme enhances predictive
                      capabilities of the DFT＋ method for computation of
                      electrochemically active compounds.},
      cin          = {IEK-13 / JARA-ENERGY / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / $I:(DE-82)080011_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121)},
      pid          = {G:(DE-HGF)POF4-1215},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000926273700001},
      doi          = {10.1016/j.electacta.2023.141912},
      url          = {https://juser.fz-juelich.de/record/1010614},
}