DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
| Autor: | Truflandier, Lionel, Paris, Micha��l, Boucher, Florent |
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| Přispěvatelé: | Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN) |
| Jazyk: | angličtina |
| Rok vydání: | 2007 |
| Předmět: |
exact exchange
Condensed Matter - Materials Science GIPAW [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 3d elements PACS: 76.60.Cq 71.45.Gm 71.15.Ap 71.20.Ps NMR Chemical Shift calculation |
| Popis: | We 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. 56 pages |
| Databáze: | OpenAIRE |
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