DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

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dc.creatorTruflandier, Lionel
dc.creatorParis, Michaël
dc.creatorBoucher, Florent
dc.date2007-03-21
dc.date2007-05-25
dc.date.accessioned2026-07-07T08:14:02Z
dc.date.available2026-07-07T08:14:02Z
dc.descriptionWe present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the gauge-including projector augmented-wave pseudopotentials method. The effects of ultrasoft pseudopotential and induced approximations on the second-order magnetic response are intensively examined. The reliability and the strength of the approach for 49Ti and 51V nuclei is shown by comparison with traditional quantum chemical methods, using benchmarks of finite organometallic systems. Application to infinite systems is validated through comparison to experimental data for the 51V nucleus in various vanadium oxide based compounds. The successful agreement obtained for isotropic chemical shifts contrasts with full estimation of the shielding tensor eigenvalues, revealing the limitation of pure exchange-correlation functionals compared to their exact-exchange corrected analogues.
dc.description56 pages
dc.identifierhttps://arxiv.org/abs/cond-mat/0703553
dc.identifierhttp://arxiv.org/abs/cond-mat/0703553
dc.identifierPhysical Review B (Vol.76, No.3) 2007
dc.identifierdoi:10.1103/PhysRevB.76.035102
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/132980
dc.subjectMaterials Science
dc.titleDFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
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