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

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Crystal volumes – optimized and experimental(in units of Å 3 /FePO 4 )Crystal LDA GGA ExpOlivine 67.9(LAPW) 67.5 74.5(PAW) 74.5(PWscf) 68.1 74.0Quartz 82.4(LAPW) 79.9 91.9(PAW) 91.9(PWscf) 79.8 91.3CrVO 4 -type 64.2(LAPW) 62.3(PWscf) 62.8 68.6Monoclinic 82.1(LAPW) 81.3 91.4(PWscf) 81.9 88.424
Internal Energy Differences(in units of eV/FePO 4 )Crystal LDA GGA ExpOlivine 0.00 0.00 0.00Quartz0.12 ∗(LAPW) 0.09 −0.35(PAW) 0.05 −0.27(PWscf) 0.09 −0.25CrVO 4 -type(LAPW) −0.10(PAW) −0.11 0.07(PWscf) −0.07 0.07Monoclinic(LAPW) 0.02 −0.19(PAW) −0.01 −0.16(PWscf) −0.02 −0.17∗ Iyer, Delacourt, Masquelier, Tarascon, and Navrotsky,Electrochemical and Solid-State Letters 9, A46 (2006).25
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: Crystal structures - continued“Cr
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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