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• W2315718879 abstract "Defect formation energies based on an oxygen vacancy model and a metal-excess model in Ni/Mn ordered P4332 and disordered Fd3̅m LiNi0.5Mn1.5O4 (LNMO) were evaluated by using ab initio density functional theory (DFT) calculations. The defect formation energy for the metal excess model was lower than that for the oxygen vacancy model in both P4332 and Fd3̅m. This indicates that oxygen vacancy formation reactions are unlikely, although interstitial cation occupation at the octahedral vacancies occurred in both P4332 and Fd3̅m LNMO spinel compounds. In addition, the corresponding defect formation energy in Fd3̅m was lower than that in P4332, indicating that the amount of defects is sensitive to the cation ordering/disordering in the spinel framework. This agrees with the experimental results that show that only Fd3̅m tends to possess oxygen defects." @default.
• W2315718879 created "2016-06-24" @default.
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• W2315718879 date "2015-04-20" @default.
• W2315718879 modified "2023-10-03" @default.
• W2315718879 title "Defect Formation Energy in Spinel LiNi_0.5Mn_1.5O_4-δ Using Ab Initio DFT Calculations" @default.
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• W2315718879 doi "https://doi.org/10.1021/acs.jpcc.5b01661" @default.
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