Table of Contents
Batteries, Volume 3, Issue 2 (June 2017)
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Cover Story (view full-size image) We simulated the LiMnPO4 olivine doped with cobalt and nickel as a candidate cathode material for [...] Read more. We simulated the LiMnPO4 olivine doped with cobalt and nickel as a candidate cathode material for lithium–ion batteries. Transition metal olivines such as LiMnPO4 show a very complex magnetic behavior with an anti-ferromagnetic ground state and electrochemical properties dependent on the magnetic configuration. Our simulations were performed within the framework of DFT+U theory for highly correlated materials. The impact of doping on structural and electronic properties and on the lithium diffusion coefficient in the material is discussed in detail. View this paper