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@INPROCEEDINGS{Ting:1025147,
      author       = {Ting, Yin-Ying and Kowalski, Piotr M.},
      title        = {({B}est {S}tudent {P}resentation) {A}ccurate
                      {F}irst-{P}rinciple {S}tudy of {H}igh-{E}ntropy {M}aterials
                      for {L}ithium-{I}on {B}atteries},
      issn         = {2151-2043},
      reportid     = {FZJ-2024-02724},
      year         = {2023},
      abstract     = {The availability of well performing and cost efficient
                      energy storage devices is of utmost importance for a smooth
                      transition to sustainable energy. Lithium-ion batteries
                      (LIBs) have been successfully commercialized and widely used
                      in various portable devices. Functional materials with
                      higher voltages and greater capacity are needed to further
                      boost the energy density of these batteries. Recently,
                      high-entropy materials (HEMs), with their unique structural
                      characteristics and tunable functional properties, are
                      actively investigated by several research groups [1].
                      High-entropy alloys (HEAs) with superior mechanical
                      properties were first reported about a decade ago.
                      Afterwards, the concept was adapted to high-entropy ceramic
                      (HECs), such as high-entropy oxides, which are promising
                      materials for electrodes as well as electrolytes in LIBs
                      [2-4]. These materials usually contain more than 5 metals in
                      a single disordered phase [5]. HECs are constructed with
                      different type of cations and anions. Their structural and
                      electronic complexity represent a challenge to the
                      computational methods. We discuss the refined Density
                      Functional Theory (DFT)-based methods that are able to
                      successfully describe the electronic structure of these
                      materials. The correct assignment of oxidation states of
                      transition metals is one of the challenges, and we will show
                      importance of correct description of d orbitals for
                      achieving this task. Besides, we will also discuss the
                      cycling performance, as well as thermodynamic aspects of
                      selected HECs [6,7]. Last but not least, we will briefly
                      discuss how accurate atomistic simulations could accelerate
                      design of high-performance materials for Li-ion batteries of
                      the future.[1] Zhang, R.-Z. $\&$ Reece, M. J. Review of high
                      entropy ceramics: design, synthesis, structure and
                      properties. J. Mater. Chem. A 7, 22148–22162 (2019).[2]
                      Lun, Z. et al. Cation-disordered rocksalt-type high-entropy
                      cathodes for Li-ion batteries. Nat. Mater.20, 214–221
                      (2021).[3] Sarkar, A. et al. High entropy oxides for
                      reversible energy storage. Nat Commun9, 3400 (2018).[4]
                      Jung, S.-K. et al. Unlocking the hidden chemical space in
                      cubic-phase garnet solid electrolyte for efficient
                      quasi-all-solid-state lithium batteries. Nat Commun13, 7638
                      (2022).[5] Rost, C. M. et al. Entropy-stabilized oxides. Nat
                      Commun6, 8485 (2015).[6] Cui, Y. et al. High entropy
                      fluorides as conversion cathodes with tailorable
                      electrochemical performance. Journal of Energy Chemistry 72,
                      342–351 (2022).[7] Ting,Y. $\&$ Kowalski, P., Refined
                      DFT+U method for computation of layered oxide cathode
                      materials, Electrochimica Acta, in press.},
      month         = {May},
      date          = {2024-05-26},
      organization  = {245th ECS Meeting, San Francisco
                       (USA), 26 May 2024 - 30 May 2024},
      cin          = {IEK-13},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)1},
      doi          = {10.1149/MA2023-014851mtgabs},
      url          = {https://juser.fz-juelich.de/record/1025147},
}