2011
DOI: 10.1021/cm200725j
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Tailoring Native Defects in LiFePO4: Insights from First-Principles Calculations

Abstract: We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their formation energies which are calculated within the GGA+U framework. We find that native point defects are charged, and each defect is stable in one charge state only. Removing electrons from the stable defects always generates defect complexes containing small hole polarons. Def… Show more

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Cited by 167 publications
(209 citation statements)
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“…As the electrochemical behavior of LIBs is based on the diffusion of Li ions, atomic defects, such as vacancies and antisite defects, can significantly affect the Li ion diffusion [34]. Antisite defects are commonly existed in the LiMPO4 and have been verified by experimental observations [35][36][37] [38].…”
Section: Simulation Methodologymentioning
confidence: 99%
“…As the electrochemical behavior of LIBs is based on the diffusion of Li ions, atomic defects, such as vacancies and antisite defects, can significantly affect the Li ion diffusion [34]. Antisite defects are commonly existed in the LiMPO4 and have been verified by experimental observations [35][36][37] [38].…”
Section: Simulation Methodologymentioning
confidence: 99%
“…In our previous work, we also successfully synthesized LiTi 2 (PO 4 ) 3 /C composites by the polyvinyl alcohol assisted solegel method and ball-milling method. A reversible discharge capacity of 129.5 mAh g À1 could be obtained at 0.1C between the voltage of 1.5 and 3.5 V. The electrochemical performance of LiTi 2 (PO 4 ) 3 /C composites is much better than pure LiTi 2 (PO 4 ) 3 [9,10]. Pechini-type methods, including a combined process of metal complex formation and in situ polymerization of organics, were also used to synthesize LiTi 2 (PO 4 ) 3 [11].…”
Section: Introductionmentioning
confidence: 95%
“…The K-point mesh for optimization lattice parameters and the calculations of defect formation energies were set to 4×2×2. The plane wave basis-set with a cutoff of 450 eV was used and all atoms were fully relaxed using the conjugate gradient approximation (GGA) until the force on every atom is smaller than 0.02 eV/Å 43,44 . A climbing image nudged elastic band (CI-NEB) 45 method was used to study the energy curves for Li ions from one stable site to a neighboring stable one.…”
Section: Computational Detailsmentioning
confidence: 99%