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

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

LDSA partial densities of states for FePO 44Olivine4Monoclinic22N(E) (states/(eV . spin . sphere))002244Quartz44CrVO 4FePO22002244-8 -6 -4 -2 0 2 4 6 8E (eV)-8 -6 -4 -2 0 2 4 6 8E (eV)26
LSDA band gaps and widths for FePO 4 crystals(Band widths refer to Fe 3d majority spin states)Crystal Band gap (eV) Band width (eV)Olivine 0.1 8.1Quartz 0.8 5.2CrVO 4 -type 0.0 8.9Monoclinic 0.4 6.027
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 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: Internal Energy Differences(in unit
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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