First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system: The example of V-51 in AlVO4 - ST2E Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry B Année : 2006

First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system: The example of V-51 in AlVO4

Résumé

We present the first density functional theory based calculations of NMR shielding parameters for a transition metal nucleus using periodic boundary conditions. These calculations employ the gauge-including projected augmented-wave pseudopotential approach. The quality of this method is discussed by comparing experimental and calculated chemical shift tensor eigenvalues for the quadrupolar 51V nucleus in the diamagnetic solidstate compound AlVO4. Furthermore, the combination of shielding tensor with fast and accurate projector augmented-wave electric field gradient tensor calculations allows us to determine the relative orientation of these two tensors.

Dates et versions

hal-00379605 , version 1 (28-04-2009)

Identifiants

Citer

L. Truflandier, M. Paris, Christophe Payen, Florent Boucher. First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system: The example of V-51 in AlVO4. Journal of Physical Chemistry B, 2006, 110, pp.21403. ⟨10.1021/jp0648137⟩. ⟨hal-00379605⟩
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