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

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Li + diffusion by possible interstitial mechanism in γ- Li 3 PO 4Relaxed structures about two meta-stable interstitial sites. (Arrows indicatemagnitude and direction of distortion relative to perfect crystal. Darker greenball indicates interstitial position.)Site 1 Site 230
Li + diffusion by possible vacancy mechanism in γ- Li 3 PO 4Relaxed structures about two meta-stable vacancy sites. (Arrows indicatemagnitude and direction of distortion relative to perfect crystal, scaled by 2×relative to interstitial case. Light green ball indicates vacancy position.)Site 1 Site 231
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 and 26: Internal Energy Differences(in unit
Page 27 and 28: LSDA band gaps and widths for FePO
Page 29: Li-ion diffusion mechanisms in elec
Page 33 and 34: Summary• With careful attention t

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

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