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

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$Math 733: Vector Fields, Differential Forms, and Cohomology$

LSDA partial densities <strong>of</strong> states for olivine <strong>materials</strong>42FePO 4N(E) (states/(eV. spin . sphere))02442024LiFePO 4LiFePO-10 -5 0 5 10E (eV)16
Partial densities for majority spin FePO 4states4 I II III FeP2O0-10 -5 0 5E (eV)I: −9.9 ≤ E ≤ −6.2 eV II: −6.2 ≤ E ≤ −2.3 eV III: −2.3 ≤ E ≤ −0.1 eV17
Page 1 and 2: Electronic structures ofLiFePO 4 an
Page 3 and 4: Diagram of discharge operation for
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: FePO 4 and LiFePO 4in olivine (Pnma
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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