Concepedia

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

Zinab Jadidi, Tina Chen, Penghao Xiao, Alexander Urban, Gerbrand Ceder

Journal of Materials Chemistry A · 2020 · 37 citations · 54 references

DOIFull text

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Concepts

Abstract

Computational study on effect of F and Li-excess on Li migration finds fluorination has no significant detrimental effect on Li barrier.

References

54

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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