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

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Crystal <strong>structures</strong>“Olivine”Space group: PnmaMineral names: olivine, heterositeProperties: Li ion cathode (LiFePO 4 )“Quartz”Space group: P3 1 21Mineral names: α-quartz, berliniteProperties: Catalyst, electrochemically inactiveForms at 600 o C from olivine phase22
Crystal <strong>structures</strong> – continued“CrVO 4 -type”Space group: CmcmSynthesized at high pressure from quartz formProperties: Electrochemically inactiveArroyo-de Dompablo, Gallardo-Amores, Amador,Electrochem. Solid-State Lett. 8, A564 (2005)“Monoclinic”Space group: P2 1 /nSynthesized by dehydrating phosphosideriteProperties: Partial electrochemical activitySong, Zavalij, Suzuki, Whittingham,Inorg. Chem. 41, 5778, 200223
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: Computational challenge1. Can we re
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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