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

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

Other computational details• Spin polarized calculations performed assuming full crystal symmetry(“ferromagnetic” spin configuration).• Exchange-correlation functionals –LDA: J. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)GGA: J. Perdew, K. Burke, and M. Ernzerhof, PRL 77, 3865 (1996)12
Test results for simple oxides∆E (eV)0.50.40.3GGAPWscfPAWLAPWLi 2OLDAPWscfPAWLAPW∆E (eV)0.50.40.3FeOGGAPWscfPAWLAPWLDAPWscfPAWLAPW∆E (eV)1.210.80.6GGAPWscfPAWLAPWPO 4LDAPWscfPAWLAPW0.20.20.40.10.10.208 8.5 9 9.5a (bohr)07.5 7.75 8 8.25 8.5 8.75a (bohr)02.8 2.9 3 3.1b (bohr)Fluorite structure NaCl structure Tetrahedral moleculeNote: This kind of consistency is generally not possible withparameters taken “off the shelf”.13
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: Details on constructing the PAW bas
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 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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