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

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

Partial densities for majority spin LiFePO 4states4 I II III LiFe2PO0-10 -5 0 5E (eV)I: −11.1 ≤ E ≤ −7.7 eV II: −7.7 ≤ E ≤ −3.4 eV III: −3.3 ≤ E ≤ −1.2 eV18
Summary of results for FePO 4 and LiFePO 4FePO 4 – Fe +3 ⇐⇒ Fe 3d 5 ↑ ; strong hybridization of Fe 3d ↑ and O2p ↑ bandsLiFePO 4 – Fe +2 ⇐⇒ Fe 3d 5 ↑ d1 ↓; Fe 3d states form narrow bandswith very little O 2p character19
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 and 16: FePO 4 and LiFePO 4in olivine (Pnma
Page 17: Partial densities for majority spin
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

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

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