A DFT-based analysis of the NMR fermi contact shifts in tavorite-like LiMPO 4·OH and MPO 4·H 2O (M = Fe, Mn, V)

Journal of Physical Chemistry C

Volumn 116, Issue 34, 2012, Pages 18002-18014

  Castets, A ^a,c   Carlier, D ^a,c   Zhang, Y ^b,c   Boucher, F ^b,c   Menetrier M ^a,c  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b UNIVERSITÉ DE NANTES   (France)

^c CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; ELECTRONIC CONFIGURATION; ENERGY DOMAIN; EXPERIMENTAL MEASUREMENTS; FERMI CONTACT; FP-LAPW; LIFEPO; SPIN DENSITY MAPS; SPIN TRANSFER;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

MANGANESE;

EID: 84865737020     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp302549s     Document Type: Article

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