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Castets, A., Carlier, D., Zhang, Y., Boucher, F. & Menetrier, M. (2012) A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite-like LiMPO4 center dot OH and MPO4 center dot H2O (M = Fe, Mn, V). J. Phys. Chem. C, 116 18002–18014.
Added by: Laurent Cournède (2016-03-10 21:28:38) |
| Type de référence: Article DOI: 10.1021/jp302549s Numéro d'identification (ISBN etc.): 1932-7447 Clé BibTeX: Castets2012 Voir tous les détails bibliographiques  |
Catégories: ST2E Mots-clés: augmented-wave method, cathode materials, electronic-properties, homeotypic phases, li-6 mas nmr, lini1-ycoyo2 solid-solution, lithium dynamics, monoclinic li3fe2(po4)(3), transition-metal, x-ray Créateurs: Boucher, Carlier, Castets, Menetrier, Zhang Collection: J. Phys. Chem. C |
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Complementing our work on the experimental measurements and DFT calculations of the NMR Fermi contact shifts for Li-7, P-31, and H-1 in the tavorite LiFePO4 center dot OH and homeotypic FePO4 center dot H2O, LiMnPO4 center dot OH, MnPO4 center dot H2O, and VPO4 center dot H2O phases, we aim to understand the origin of those shifts. Using FP-LAPW calculations that were validated by reproducing correctly the experimental shifts, we analyze the electronic spin-transfer mechanisms from the transition netal M to the probed nucleus in relation with the electronic configuration of the M3+ ions and the nature of the chemical bonds in the compounds, by plotting the spin DOS and 2D or 3D spin density maps in selected energy domains. These nechanisms are analyzed in detail for the two Fe3+ phases, and he differences occurring for the Mn and V phases are discussed further.
Added by: Laurent Cournède |