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Castets, A., Carlier, D., Zhang, Y., Boucher, F., Marx, N., Croguennec, L. & Menetrier, M. (2011) Multinuclear NMR and DFT Calculations on the LiFePO4 center dot OH and FePO4 center dot H2O Homeotypic Phases. J. Phys. Chem. C, 115 16234–16241. 
Added by: Laurent Cournède (2016-03-10 21:32:20)
Type de référence: Article
DOI: 10.1021/jp204767c
Numéro d'identification (ISBN etc.): 1932-7447
Clé BibTeX: Castets2011
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Catégories: ST2E
Mots-clés: electronic-structure, exchange, iron phosphates, li3v2(po4)(3), LiFePO4, lithium dynamics, spectroscopy, transition-metal
Créateurs: Boucher, Carlier, Castets, Croguennec, Marx, Menetrier, Zhang
Collection: J. Phys. Chem. C
Consultations : 1/492
Indice de consultation : 3%
Indice de popularité : 0.75%
Li-7, P-31, and H-1 MAS NMR spectra and magnetic properties are reported for LiFePO4 center dot OH and FePO4 center dot H2O. The former shows no Curie-Weiss-type behavior up to room temperature, while the latter tends to such a behavior in a restricted temperature range. Calculation strategies are discussed for the NMR shifts that result from Fermi contact interaction with the high spin Fe3+ ions. Zero Kelvin electron spin densities obtained by averaging over the ion size using VASP (with PAW potentials) range with those obtained at the nucleus from WIEN2k, with the GGA and GGA+U methods The latter values have been scaled with the temperature of the NMR measurement by using the experimental magnetic susceptibility, yielding calculated NMR shifts. The agreement is quite satisfactory, but very much dependent on the exchange correlation potential used for the calculation. Possible reasons for this are discussed, also considering the difference in magnetic behaviors.
Added by: Laurent Cournède  
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