User menu

First-principles study of iron oxyfluorides and lithiation of FeOF

Bibliographic reference Vincent L. Chevrier ; Hautier, Geoffroy ; Shyue Ping Ong ; Robert E. Doe ; Gerbrand Ceder. First-principles study of iron oxyfluorides and lithiation of FeOF. In: Physical review. B, Condensed matter and materials physics, Vol. 87, p. 094118 1-9 (2013)
Permanent URL
  1. Inorganic Solid Fluorides (1985)
  2. Pereira N., Badway F., Wartelsky M., Gunn S., Amatucci G. G., Iron Oxyfluorides as High Capacity Cathode Materials for Lithium Batteries, 10.1149/1.3106132
  3. P. Hagenmuller, C. R. Acad. Sci., 260, 4768 (1965)
  4. Chappert J, Portier J, Effet Mössbauer Dans FeOF, 10.1016/0038-1098(66)90024-x
  5. Chappert J, Portier J, Structure antiferromagnetique de FeOF, 10.1016/0038-1098(66)90254-7
  6. Brink Frank J., Withers Ray L., Thompson John G., An Electron Diffraction and Crystal Chemical Investigation of Oxygen/Fluorine Ordering in Rutile-Type Iron Oxyfluoride, FeOF, 10.1006/jssc.2000.8925
  7. Brink Frank J., Withers Ray L., Norén Lasse, Nonstoichiometric, Rutile-Type, Solid Solutions in the FeIIF2–FeIIIOF System, 10.1006/jssc.2001.9243
  8. Vlasse Marcus, Massies Jean Claude, Demazeau Gérard, The refinement of the crystal structure of iron oxyfluoride, FeOF, 10.1016/0022-4596(73)90002-9
  9. Liechtenstein A. I., Anisimov V. I., Zaanen J., Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, 10.1103/physrevb.52.r5467
  10. Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P., Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study, 10.1103/physrevb.57.1505
  11. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  12. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  13. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  14. Doe Robert E., Persson Kristin A., Meng Y. Shirley, Ceder Gerbrand, First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium, 10.1021/cm801105p
  15. Momma Koichi, Izumi Fujio, VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data, 10.1107/s0021889811038970
  16. Hart Gus L. W., Forcade Rodney W., Algorithm for generating derivative structures, 10.1103/physrevb.77.224115
  17. Ewald P. P., Die Berechnung optischer und elektrostatischer Gitterpotentiale, 10.1002/andp.19213690304
  18. Hautier Geoffroy, Ong Shyue Ping, Jain Anubhav, Moore Charles J., Ceder Gerbrand, Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability, 10.1103/physrevb.85.155208
  19. Zaanen J., Sawatzky G. A., Allen J. W., Band gaps and electronic structure of transition-metal compounds, 10.1103/physrevlett.55.418
  20. Koudriachova Marina V., Harrison Nicholas M., de Leeuw Simon W., Density-functional simulations of lithium intercalation in rutile, 10.1103/physrevb.65.235423
  21. Ong Shyue Ping, Richards William Davidson, Jain Anubhav, Hautier Geoffroy, Kocher Michael, Cholia Shreyas, Gunter Dan, Chevrier Vincent L., Persson Kristin A., Ceder Gerbrand, Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, 10.1016/j.commatsci.2012.10.028
  22. Wagemaker Marnix, Mulder Fokko M., Van der Ven Anton, The Role of Surface and Interface Energy on Phase Stability of Nanosized Insertion Compounds, 10.1002/adma.200803038
  23. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  24. Ong Shyue Ping, Jain Anubhav, Hautier Geoffroy, Kang Byoungwoo, Ceder Gerbrand, Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, 10.1016/j.elecom.2010.01.010
  25. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
  26. Courtney I. A., Tse J. S., Mao Ou, Hafner J., Dahn J. R., Ab initiocalculation of the lithium-tin voltage profile, 10.1103/physrevb.58.15583
  27. Chevrier V. L., Dahn J. R., First Principles Model of Amorphous Silicon Lithiation, 10.1149/1.3111037
  28. Chevrier V. L., Ceder G., Challenges for Na-ion Negative Electrodes, 10.1149/1.3607983
  29. Doe Robert E., Persson Kristin A., Hautier Geoffroy, Ceder Gerbrand, First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium, 10.1149/1.3117249
  30. Cosandey F., Su D., Sina M., Pereira N., Amatucci G.G., Fe valence determination and Li elemental distribution in lithiated FeO0.7F1.3/C nanocomposite battery materials by electron energy loss spectroscopy (EELS), 10.1016/j.micron.2011.05.009
  31. Abdel-Ghany A.E., Mauger A., Groult H., Zaghib K., Julien C.M., Structural properties and electrochemistry of α-LiFeO2, 10.1016/j.jpowsour.2011.09.054
  32. Mueller Tim, Hautier Geoffroy, Jain Anubhav, Ceder Gerbrand, Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing, 10.1021/cm200753g