Electronic structures of LiFePO4 and related materials - Wake Forest ...

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Performance comparison <strong>of</strong> different rechargeable AA-size (or equivalent)batteries at 20 o C. (Figure from Interface 15:1, 18 (2006).)2
Diagram <strong>of</strong> discharge operation for a Li-ionbatteryLi +− +Cathode Electrolyte Anodee −V = IRI3
Page 1: Electronic structures ofLiFePO 4 an
Page 5 and 6: J. Electrochem. Soc. 144 1188, (199
Page 7 and 8: Commercial use of LiFePO 4 ???(pure
Page 9 and 10: Calculational methodsMethodPAWpwpaw
Page 11 and 12: Details on constructing the PAW bas
Page 13 and 14: Test results for simple oxides∆E
Page 15 and 16: FePO 4 and LiFePO 4in olivine (Pnma
Page 17 and 18: Partial densities for majority spin
Page 19 and 20: Summary of results for FePO 4 and L
Page 21 and 22: Computational challenge1. Can we re
Page 23 and 24: Crystal structures - continued“Cr
Page 25 and 26: Internal Energy Differences(in unit
Page 27 and 28: LSDA band gaps and widths for FePO
Page 29 and 30: Li-ion diffusion mechanisms in elec
Page 31 and 32: Li + diffusion by possible vacancy
Page 33 and 34: Summary• With careful attention t

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