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

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

Results so far for Li-ion diffusion mechanisms in γ-Li 3 PO 4• Found several meta-stable interstitial and vacancy configurations.• Currently investigating the barriers for diffusion between thesesites along several likely paths.32
Summary• With careful attention to calculational details, we are able to obtain nearlyidentical results using independent software packages.• Investigated general features of the electronic structures of theelectrochemically active forms of LiFePO 4 and FePO 4 .• Compared of the electrochemically active form of FePO 4 with 3 othermeta-stable crystalline structures. Need to estimate electron self-interactionerror.• Currently studying Li-ion diffusion mechanisms in the electrolyte materialLi 3 PO 4 .33
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 and 30: Li-ion diffusion mechanisms in elec
Page 31: Li + diffusion by possible vacancy

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