Concepedia

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Miao Liu, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, Kristin A. Persson

Energy & Environmental Science · 2014 · 536 citations · 60 references

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Concepts

Abstract

A matrix of spinel structures are systematically calculated and evaluated for improved multivalent battery cathode properties.

References

60

Generalized Gradient Approximation Made Simple

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

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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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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

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