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    Hydroxyl Defects in LiFePO<sub>4</sub> Cathode Material: DFT+<i>U</i> and an Experimental Study by Dmitry A. Aksyonov (4918594)

    Published 2021
    “…Using a combined computational and experimental approach comprising density functional theory (DFT)+<i>U</i> and molecular dynamics calculations and X-ray and neutron diffraction, we provide a comprehensive characterization of various OH point defects in LiFePO<sub>4</sub>, including their formation, dynamics, and localization in the interstitial space and at Li, Fe, and P sites. …”