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Peter V. Sushko, Kevin M. Rosso, Ji-Guang Zhang, Jun Liu and Maria L. Sushko Oxygen Vacancies and Ordering of d-levels Control Voltage Suppression in Oxide Cathodes: the Case of Spinel LiNi0.5Mn1.5O4-δ Advanced Functional Materials 23

Article first published online: 19 JUN 2013 | DOI: 10.1002/adfm.201301205

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The complex correlation between the structure of oxygen deficient spinel LiNi0.5Mn1.5O4-δ and its ion and electron transport properties is revealed through first principles simulations. It is shown that neutral oxygen vacancies promote cation disorder leading to the creation of deep and shallow Mn3+ states, responsible for high and low voltage regions on the voltage–capacity curves.

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